2019 PQI Annual Report

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Pittsburgh Quantum Institute Annual Report 2018/2019

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Pittsburgh Quantum Institute

2017/2018

Pittsburgh Quantum Institute UNIFYING AND PROMOTING QUANTUM SCIENCE AND ENGINEERING IN PITTSBURGH SINCE 2012 Annual Report

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Pittsburgh Quantum Institute

2018/2019

Pittsburgh Quantum Institute The Pittsburgh Quantum Institute was established in 2012 to help unify and promote research in quantum science and engineering in the Pittsburgh area.

PQI members have faculty appointments from Carnegie Mellon University, Duquesne University, and the University of Pittsburgh in physics, chemistry, and engineering disciplines.

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Pittsburgh Quantum Institute

2018/2019

In this Issue Contact Us Meet the PQI Staff Executive Committee New PQI members Faculty Awards & Honors Graduate Student Research and Travel Awards

CONTACT US Pittsburgh Quantum Institute B4 Thaw Hall 3943 O’Hara Street Pittsburgh, PA 15260 412-624-8107 communication@pqi.org

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4 5 6-7 8-9 10 11

PQI2019 Year of Pitt Global PQI Events Science2018 Quantum Day Faculty & Student Support

14-19 20-21 22-23 24-25 26-27 28-29

PQI Seminar Series PQI Resources

30-31 32-33

Video Production Virtual Lab Tours / Hubs Website and Social Media

34-35 36-37 38-39

Spotlight on Research

40-49

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Pittsburgh Quantum Institute

2018/2019

Meet the PQI Staff

Ke Xu Executive co-Director Barbara DelRaso Center Administrator

Huiling Shao Executive co-Director

Caelan Borowiec IT Administrator

Jeremy Levy, PQ I Direc tor

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Pittsburgh Quantum Institute

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PQI Executive Committee

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Pittsburgh Quantum Institute

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Ted Corcovilos, Assistant Professor, Department of Physics, Duquesne University Andrew Daley, Professor, Department of Physics, University of Strathclyde Randall Feenstra, Professor, Department of Physics, Carnegie Mellon University Susan Fullerton, Assistant Professor, Department of Chemical and Petroleum Engineering, University of Pittsburgh Peyman Givi, Distinguished Professor, Department of Mechanical Engineering & Materials Science, University of Pittsburgh Kenneth Jordan, Richard King Mellon Professor, Department of Chemistry, University of Pittsburgh Daniel Lambrecht, Assistant Professor, Department of Chemistry, University of Pittsburgh Jeremy Levy, Distinguished Professor, Department of Physics & Astronomy, University of Pittsburgh David Pekker, Assistant Professor, Department of Physics & Astronomy, University of Pittsburgh Hrvoje Petek, Richard King Mellon Professor, Department of Physics & Astronomy, University of Pittsburgh Marek Skowronski, Professor, Department of Materials Science & Engineering, Carnegie Mellon University David Waldeck, Professor, Department of Chemistry, University of Pittsburgh Di Xiao, Associate Professor, Department of Physics, Carnegie Mellon University *pictured left to right as listed above

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Pittsburgh Quantum Institute

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New PQI members During the 2018-2019 year, PQI welcomed 20 new members including: x

Mostafa Bedewy, A ssistant Pro fesso r, Department o f Industrial Engineering, University o f Pittsburgh

x

Maysam Chamanzar, Assistant Professor, Department of Electrical and Computer Engineering, Carnegie Mellon University

x

Mary Hongying Cheng, Department o f Chemistry, University o f Pittsburgh

x

Tae Hoon Choi, Department o f Chemistry, University o f Pittsburgh

x

Kaushik Dayal, Pro fesso r, Department o f Civil and Enviro nmental Engineering, Carnegie Mello n University

x

Alan George, Professor and Chair, Department of Electrical and Computer Engineering, University of Pittsburgh

x

Jyoti Katoch, A ssistant Pro fesso r, Department o f Physic s, Carnegie Mello n University

x

Qing Li, A ssistant Pro fesso r, Department o f Elec tric al and Co mputer Engineering, Carnegie Mello n University

x

Matthew Moneck, Nano fabric atio n Fac ility Data Sto rage Systems Center , Carnegie Mello n University

x

Nicholas Nystrom, Pittsburgh Supercomputing Center

*pictured left to right,

as listed above Annual Report

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Pittsburgh Quantum Institute

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The PQI membership now includes 98 faculty members and more than 250 students and post-doctoral associates. x

Thomas Purdy, A ssistant Pro fesso r, Department o f Physic s, University o f Pittsburgh

x

Nathaniel Rosi, Pro fesso r, Department o f Chemistry, University o f Pittsburgh

x

Wissam Saidi, Associate Professor, Department of Mechanical Engineering and Materials Science, University of Pittsburgh

x

Sergiu Sanielevici , Pittsburgh Supercomputing Center

x

Simranjeet Singh, A ssistant Pro fesso r, Department o f Physic s, Carnegie Mello n University

x

Shijing Tan, Department o f Physic s, University o f Pittsburgh

x

Zachary Ulissi, Assistant Professor, Department of Chemical Engineering, Carnegie Mellon University

x

Christopher Wilmer, A ssistant Pro fesso r, Department o f Chemic al and Petro leum Engineering, University o f Pittsburgh

x

Nathan Youngblood, A ssistant Pro fesso r, Department o f Elec tric al and Co mputer Engineering, University o f Pittsburgh

x

Xu Zhang, A ssistant Pro fesso r, Department o f Elec tric al and Co mputer Engineering, Carnegie Mello n University

*pictured left to right,

as listed above Annual ReportÂ

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Pittsburgh Quantum Institute

2018/2019

Faculty Awards & Honors Randall Feenstra (Physics, CMU) received the 2019 APS DavissonGermer Prize for pioneering developments of spectroscopic scanning tunneling microscopy.

Susan Fullerton (Chemical Engineering, Pitt) received the 2019 Marion Milligan Mason Award from American Association for the Advancement of Science (AAAS) for making extraordinary contributions in the field of Chemical Science and was recognized with James Pommersheim Award for Excellence in Teaching Chemical Engineering and received a National Science Foundation CAREER award.

Tevis Jacob (Mechanical Engineering & Materials Science, Pitt) received National Science Foundation CAREER award.

Rongchao Jin (Chemistry, CMU), was recognized by Clarivate Analytics as One of the Highly Cited Researchers in 2018.

Kenneth Jordan (Chemistry, Pitt) was honored for his contributions to Computational and Theoretical Chemistry in a two-day symposium.

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The symposium was co-sponsored by the COMP and PHYS divisions of ACS and held during the Spring 2019 ACS meeting in Orlando, FL. Jennifer Laaser (Chemistry, Pitt), received a National Science Foundation CAREER award.

Daniel Lambrecht (Chemistry, Pitt) has been selected to receive a 2019 Chancellor's Distinguished Teaching Award.

Paul Leu (Industrial Engineering, Pitt) was featured as one of the 22 young Pittsburgh leaders paving the way in Pittsburgh's technology field.

Jeremy Levy (Physics, Pitt) was named a Fellow of American Association for Advancement of Science (AAAS).

Noa Marom (Materials Science and Engineering, CMU) was selected to lead an Aurora exascale system project that’s part of the Argonne Leadership Computing Facility (ALCF).

Jill Millstone (Chemistry, Pitt) was elected as the Kavli Foundation Emerging Leader Speaker for 2019 and won the 2019 Greater Pittsburgh Women Chemists Committee (WCC)

Award for Career Excellence in the Chemical Sciences.

Roger Mong (Physics, Pitt) received a National Science Foundation CAREER award.

Giannis Mpourmpakis (Chemical Engineering, Pitt) was named one of 25 researchers around the world as Emerging Investigators in a special issue of the American Chemical Society (ACS) Journal of Chemical & Engineering Data.

Hrvoje Petek (Physics, Pitt) won the 2019 Ahmed Zewail Award in Ultrafast Science and Technology of the American Chemical Society.

Nathaniel Rosi (Chemistry, Pitt) was recognized by Clarivate Analytics as One of the Highly Cited Researchers in 2018.

David Waldeck (Chemistry, Pitt) was selected as the winner of the Bioelectrochemistry Prize of the International Society of Electrochemistry.

Di Xiao (Physic s, CMU), recognized

by Clarivate Analytics as One of the Highly Cited Researchers in 2018.

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Graduate Student Research and Travel Awardees PQI2019: Poster Award

FY2018/2019 PQI-GSA Award

Science2018: Poster Award

Zhongmou Chao (Fullerton Lab, Chemical & Petroleum Engineering, Pitt)

Arailym Kairalapova (Jordan Group, Chemistry, Pitt)

Yasemin Basdogan (Keith Lab, Chemical & Petroleum Engineering, Pitt))

Emily Eikey (Millstone Lab, Chemistry, Pitt)

(Saxena Lab, Chemistry, Pitt)

CJ Kelsheimer (Garrett-Roe Lab, Chemistry, Pitt) Ryan Muzzio (Katoch Lab, Physics, CMU) Erin Sutton (Levy Lab, Physics & Astronomy, Pitt) Dacen Waters (Feenstra Group, Physics, CMU)

Shreya Ghosh

Xi Cao (Hatridge Lab, Physics & Astronomy, Pitt)

Chenxu Liu (Pekker-Dutt Group, Physics & Astronomy, Amanda Dumi (Lambrecht Group, Chemistry, Pitt) Pitt) Shouvik Mukherjee Dengu Yang (Snoke Lab, Physics & Astronomy, Pitt) (Levy Lab, Physics & Astronomy, Pitt) Minh Nguyen Vo

Tejal Sawant

(Johnson Group, Chemical & Petroleum Engineering, Pitt)

(McKone Lab, Chemical & Petroleum Engineering, CMU)

Azarin Zarassi

Matthew Grasinger (Dayal Group, Civil & Environmental Engineering, CMU)

(Frolov Lab, Physics & Astronomy, Pitt)

PQI Poster Sessions Two poster sessions are held each year for PQI students. The spring poster session was held during the annual event of the Pittsburgh Quantum Institute, PQI2019, while the fall poster session was during Science2018. Participating in a poster Annual Report

session gives students the chance to win a $1,000 award for conference travel and the opportunity to apply for a Graduate Student Award (GSA). This year, post-docs and previous winners participated as judges for the poster session.

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Pittsburgh Quantum Institute

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PQI2019 The signature event of the Pittsburgh Quantum Institute is an annual three-day symposium.

PQI2019, the seventh event in the series, was held in the University Club on Wednesday, April 17 through Friday, April 19, 2019.

Rob Rutenbar, Senior Vice Chancellor for Research, provided opening remarks for the event this year, which featured prominent, invited keynote speakers from various research institutes across the United States as well as from England and France.

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The event included and

talks by invited keynote speakers

talks contributed by PQI members.

All of the talks were colloquium-style and accessible to a broad range of scientists in quantum-related fields. Most of the talks were live-streamed and recorded, and are available on the PQI website.

The registered number of researchers at this event was

185.

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Pittsburgh Quantum Institute

2018/2019

A poster session was organized on Wednesday, April 17th for PQI students and postdocs. Approximately

posters

showcased the diversity of the PQI membership and their research.

The traditional public lecture was held on Thursday, April 18th. This year’s public lecture entitled, “From Platinum to Planck: The Biggest Revolution in Metrology since the French Revolution,” was presented by Dr. Carl J. Williams from the National Institute of Standards and Technology (NIST).

In addition to registered participants, the lecture was attended by high school students and the general public.

A banquet, at The Twentieth Century Club, followed the public lecture. Attendees included invited and local speakers, the PQI faculty, poster presenters, and poster judges. All together more than

115 people were able to

come together for a good meal and great conversation at the banquet.

This year an attempt was made to include the Center for Military Medicine as a sponsor for a panel discussion featuring federal defense department program managers but more time was needed. This objective will be pursued for PQI2020.

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Pittsburgh Quantum Institute

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PQI2019 Poster Session More than

65 graduate students, undergraduate students

The poster session was held on Wednesday, April 17th in the University Club, Ballroom B.

and postdocs from different departments of the University of Pittsburgh, Carnegie Mellon University and Duquesne University participated in the PQI2019 poster session.

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For the sixth consecutive year, PQI held this poster event as a unified community to promote quantum research to colleagues, peers, and outside visitors.

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Pittsburgh Quantum Institute

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PQI2019 Poster Award Winners 6 hardworking and outstanding graduate students received a PQI2019 travel award for their outstanding poster presentations. These awards include $1,000 to each for conference travel.

Alphabetically listed are Zhongmou Chao (Fullerton Lab, Pitt), Emily Eikey (Millstone Lab, Pitt), CJ Kelsheimer (GarrettRoe Lab, Pitt), Ryan Muzzio (Kato c h Lab, CMU), Erin Sutton (Levy Lab, Pitt), and Dacen Waters (Feenstra Lab, CMU).

Zhongmou Chao

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Emily Eikey

CJ Kelsheimer

Ryan Muzzio

Erin Sutton

Dacen Waters

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Pittsburgh Quantum Institute

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PQI2019 Public Lecture Carl Williams gave an detailed public lecture describing why the change was needed, the formulation of the new standard, and how it will affect research methods in the future.

A large crowd attended the PQI2019 public lecture featuring Dr. Carl J. Williams who discussed the history of metrology, the role of NIST: National Institute of Standards and Technology, and the redefinition of the kilogram standard. A solid object had been the measurement standard for over 100 years however, on May 20, 2019 a new definition, based on the Plank constant, became the worldwide standard.

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Pittsburgh Quantum Institute

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PQI2019 Banquet The PQI2018 banquet dinner was held at The Twentieth Century Club on Thursday, April 18, 2019. It brought together invited guests, local speakers, PQI faculty, poster presenters and poster judges for a good meal and stimulating conversation.

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Pittsburgh Quantum Institute

2018/2019

PQI—Year of Pitt Global PQI participated in the Year of Pitt Global, an initiative sponsored by the Office of the Provost. The funding allowed PQI to provide a public lecture series delivered by leading international researchers in the fields of quantum science and engineering.

Reciprocal and Nonreciprocal Amplification at the Quantum Level An introduction of basic concepts of engineering nonreciprocal interactions and devices based on balancing a coherent interaction with the corresponding dissipative interaction, and the possible implementations in superconducting circuit & optomechanical architectures, and a discussion of routes for optimizing the design of microwave circuits enabling nonreciprocal and reciprocal amplification at the quantum limit.

Anja Metelmann Freie Universität Berlin, Germany Dr. Metelmann is an expert in the theory of engineered quantum systems and a pioneer in developing novel concepts to realize nonreciprocal systems and their fundamental properties for real-world applications.

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Pittsburgh Quantum Institute

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These broadly accessible lectures were delivered by scholars who were chosen for their communication skills as well as their stature in their fields.

Understanding Molecular & Hybrid Crystals from First Principles Molecular crystals and hybrid crystals combine molecular units and covalent/ionic networks. Both classes of crystals play an important role in many areas of science and engineering, ranging from biology and medicine to mechanics and electronics so much effort has been dedicated to understanding their structure and properties.

Predicting the behavior of such materials from first principles is highly desired for understanding their unique properties and for allowing rational design of novel materials and structures. I show how state-of-the-art DFT approaches allow us to overcome these limitations, quantitatively. Specifically, I will address unique structural, mechanical, electrical, and optical properties of both biogenic and synthetic crystals, with an emphasis on constructive interaction between theory and experiment.

Leeor Kronik Weizmann Institute of Science, Israel Dr. Kronik is an expert in first principles quantum mechanical calculations based on density functional theory and many-body perturbation theory.

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Pittsburgh Quantum Institute

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PQI at INTEL International Science & Engineering Fair 2018 Intel brought their international science fair to Pittsburgh during the summer of 2018 and PQI represented the University of Pittsburgh with booths at the event in the David L. Lawrence Convention Center and several faculty gave lectures on quantum science.

had a booth where he demonstrated the work being done in his lab.

This very large, annual science fair attracts students of all ages and their educators from all over the US and the world.

The faculty were enthusiastic about the opportunity to spend the day participating in this education outreach program.

Sangyeop Lee, Assistant Professor in the Department of Mechanical Engineering and Materials Science, gave a talk entitled, “Energy Harvesting.”

In addition, PQI fidget spinners were handed out, along with information about quantum research in Pittsburgh and its future implications.

David Pekker, Assistant Professor in the Department of Physics gave a talk about quantum computers and displayed a qubit which could be viewed under a microscope.

The spinners were a big hit with the young science students.

Geoffrey Hutchison, Associate Professor, Department of Chemistry gave a lecture about computational chemistry and

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Pittsburgh Quantum Institute

2018/2019

PQI Conference Support Each year PQI provides conference support for affiliated events, when requested by a member. In 2018-19 financial and logistical support was provided to the PIRE-

Hybrid Conference, October 30-November 2, 2018, and the UBEC-MRS Conference, April 1-5, 2019.

UBEC Conference

PIRE-Hybrid Conference

David Snoke, Professor, Department of Physics, organized the Universal Themes of Bose-Einstein Condensation (UBEC2019) conference which brought Nobel Laureate William Phillips to the Pitt campus along with 20 other notable researchers for a 5-day event, April 1-5, 2019.

Sergey Frolov, Assistant Professor, Department of Physics, and the director of the NSF PIRE project, hosted PIREHybrid, an international conference on Materials for Quantum Computing from October 4—November 2, 2018. PQI helped with advertising the event to the PQI membership, provided logistical support for the poster session, and supplied audio visual assistance for the entire four day event.

Dr. Phillips also gave an exciting public lecture entitled, “Time, Einstein, and Coolest Stuff in the Universe” to a broad audience in Alumni Hall on April 3.

PQI provided financial support by sponsoring the opening reception and logistical support by adverting the event to the PQI community, creating graphic material, and providing a booth dining area.

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Pittsburgh Quantum Institute

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PQI at Science2018 Science2018, Pitt’s annual celebration of science, was held October 18-20 in the J. W. Connolly Main Ballroom, Alumni Hall.

For the

5th

consecutive year, PQI participated in this

66 students from different departments of the University

event as a unified community to promote quantum research to colleagues, peers, and outside visitors.

of Pittsburgh, Carnegie Mellon University, and Duquesne University presented their research work.

PQI faculty members, postdocs and graduate students helped in judging the posters and giving feedback to presenters.

This year, PQI organized a poster session which was held on Friday, October 19.

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Pittsburgh Quantum Institute

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Science2018 Poster Awards Award Winners Yasemin Basdogan (Keith Group, SSOE Chemical and Petroleum Engineering); Xi Cao (Hatridge Group, Pitt Physics); Amanda Dumi (Lambrec ht G ro up, Pitt Chemistry); Matthew Grasinger (Dayal Group, CMU Civil and Environmental Engineering); Tejal Sawant (G ro up) and Dengu Yang (Levy Lab, Pitt Physics) were the winners of on the poster awards.

Yasemin Basdogan

Xi Cao

Amanda Dumi

Matthew Grasinger

Tejal Sawant

Dengu Yang

Veteran Award Winners Lu Chen (Levy Lab, Pitt Physics); Scott Crawford (Millstone Group, Pitt Chemistry); Xinyi Gan (Millstone Group, Pitt Chemistry); and Jierui Liang (Fullerton Group, SSOE Chemical and Petroleum Engineering) ) won the veteran awards.

Lu Chen

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Scott Crawford

Xinyi Gan

Jierui Liang

PQI undergraduate students (not pictured) Phillip Shenk (Levy Lab) and Joe Albro (Levy Lab) presented posters at the undergraduate session of Science2018.

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Quantum Day 2019 The students got an opportunity to conduct a “quantum eraser” experiment, which is an interferometry experiment that demonstrates several fundamental aspects of quantum mechanics, including quantum entanglement and complementarity.

PQI organized its 3rd Quantum Day on Friday, April 12, 2019 for the students of Taylor Allderdice High School; a day full of activities, talks, lab tours, and of course pizza. About 20 students, mostly juniors and seniors, from Dr. Janet Waldeck's physics classes arrived early that day at 321 Allen Hall, where they were greeted by PQI Director Jeremy Levy.

Professor Levy introduced quantum mechanics and its bizarre phenomena, and especially the meaning behind the PQI logo. He encouraged the students to be curious and ask a lot of questions about what they were seeing or hearing, whether in a talk or in the labs that they would be visiting.

The experimental demo was followed by four mini-talks in various fields of quantum science. The speakers included Profs. David Waldeck and Sean Garrett-Roe from Chemistry, and Thomas Purdy and David Pekker from Physics. The speakers had made a tremendous and successful effort to present their topics in ways that were interesting and accessible to high school students, who asked many questions and laughed at fun quantum-related nerdy jokes.

The first activity was an experimental demonstration, hosted by Gurudev Dutt, Assistant Professor in the Department of Physics at Pitt, and his group members Peng Ji and Erin Fierro.

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Pittsburgh Quantum Institute

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After the mini-talks was an interactive panel discussion and Q & A session participated by more PQI faculty members including Profs. Peng Liu and Geoff Hutchison from Chemistry, Roger Mong and David Pekker from Physics, and Susan Fullerton and Judith Yang from Chemical and Petroleum Engineering.

The professors talked about their own stories of entering quantum science and engineering research, as well as what sparked their interest in their research and what has motivated them throughout the years. They also answered various questions from the students and provided suggestions on how to excel in college study.

PQI member , Sean Garrett‐Roe (Chemistry) shows lab equipment to high school students.

The interactive discussion between faculties and students continued during the lunch, when five undergraduate representatives

from the Society of Physics Students(SPS) joined together to share their experience as both students and researchers.

During that hour, panelists and students brought up quantum computing, superconductors, and even black holes.

Dr. Thoms H. Allen from Raúl Hernández Sánchez’s group demonstrates .

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Finally, tours of labs in the Physics, Engineering, and Chemistry departments concluded the day, giving a broad overview of the different aspects and applications of quantum mechanics from atomic resolution spectroscopy, to writing and erasing nanowires, and to Majorana Fermions. Students and faculty alike had a good time learning or talking about research in quantum science and engineering, and through Quantum Day 2019 PQI has certainly fulfilled its mission statement of helping unify and promote quantum science and engineering to high school students in Pittsburgh.

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PQI Faculty and Graduate Student Support CAREER Proposal workshops

Poster Mentoring workshop

In July 2018 PQI organized a series of mock grant review sessions in an effort to help members submit successful grant proposals. This year the focus is to help assistant professors develop their applications for the National Science Foundation Faculty Early Career Development Awards (CAREER).

On April 5th, 2019, PQI hosted a poster mentoring session aimed at helping students to prepare for the PQI2019 poster competition and improve their overall presentation skills.

Three previous poster award winners were invited to come and introduce their winning posters, including the logic behind their poster designs, and their own experience in delivering the posters clearly and concisely. Some student attendees brought drafts of their PQI2019 posters and the previous winners provided feedback on the layout of the posters and gave suggestions for presentation.

Dr. James McKone from the Department of Chemical and Petroleum Engieering, and Dr. Roger Mong and Dr. Michael Hatridge from the Department of Physics and Astronomy participated as proposer. For each of the review sessions, 4-5 senior faculties, who previously won the award, served as reviewers to provide feedback and help shape the project summary.

The mock review sessions received very positive feedback from the attendees. In December 2018, the NSF announced that Dr. Roger Mong received the CAREER award titled "Quantum Dynamics and Topology in Low Dimensional Systems."

Center Proposal Meetings PQI held informational meetings with members to discuss the Quantum Leap Challenge Institute (QLCI), Science and Technology Center (STC) and Multidisciplinary University Research Initiatives (MURI).

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PQI Veteran Poster Winner, Jeirui Liang gives advice on poster preparation to fellow graduate students .

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GSA Reception

PQI Coffee Hour

A special coffee hour was held to introduce the new executive co -director, Ke Xu to the PQI membership, to bid farewell to former executive co-director Burcu Ozden, and to present the GSA awardees with their certificates.

PQI members are regularly invited to drop by for coffee, cookies, and conversation during PQI coffee hours.

Graduate students, their advisors, and even some family members attended the reception held in the PQI office.

Small holiday gatherings were gave participants a small break at Halloween, Thanksgiving and the winter holiday. The back-to-school coffee hour featured an ice cream sundae bar which was well received.

Dr. Jeremy Levy is pictured below along with the Graduate Student Awardees, from left to right; Azarin Zarassi, Shouvik Mukerjee, Chenxu Liu, Arailym Kairalapova and Shreya Ghosh.

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PQI seminar series Throughout the year, PQI works with various departments across the member institutions to organize and advertise colloquia and research seminars in quantum science and engineering and to facilitate meetings with members and visitors.

In addition to logistical support, PQI also provides financial support to members wishing to host a speaker.

The visitors and hosts also have access to the PQI guest office and meeting room.

PQI has implemented a livestreaming procedure that allows seminars to be simultaneously recorded and viewed in real time on the website or at a later time.

During the 2018/2019 year, PQI provided support for speakers from as many research institutions across the United States and the world.

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Pittsburgh Quantum Institute

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PQI Supported Speakers Nikhil Malvankar (Y ale University) Salvatore Mandra (NASA (Q uAIL) Anja Metelmann (Free University Berlin, G ermany) Julia Mundy (Harvard University) Britton Plourde (Syracuse University) Shuo Sun (Stanford University)

Natalia Berloff (University o f Cambridge & Skoltec h) Eric Bittner (University o f Husto n) Nicholas Bronn (IBM) Gretchen Campbell (Jo int Q uantum Institute) Matteo Cavalleri (W iley) Lin Chen (Northwestern University) Zhihong Chen (Purdue University) Martin Head-Gordon (UC Berkley) Debdeep Jena (Cornell University) Helmet Katzgraber (Texas A&M &Microsoft) Roland Kawakami (Ohio State University) Eleonora Luppi (University of Pierre & Marie Curie -Paris, France) Andrew Millis (Flatiron Institute & Colombia University) Gustavo Scuseria (Rice University) Rolando Somma (Los Alamos National Laboratory) Carl Williams (NIST)

Louis Brus (Columbia University) Jillian Buriak (University of Alberta, Canada) Chunlong Chen (Pacific Northwest National Lab) Ou Chen (Brown University) Brandi Cossairt (University of Washington) Songi Han (UC Santa Barbara) Michael Hilinski (University of Virginia) Daniel Lambrecht (University of Pittsburgh) Peng Liu (University of Pittsburgh) Vidya Madhavan (Illinois Urbana-Champaign) Neal Mankad (University Illinois Chicago) Samindranath Mitra (Physical Review Letters) Masato Ohnuma (Hokkaido University, Japan) A. G. Unil Perera (G eorgia State University) Nai Phuan Ong (Princeton University) Corinna Schindler (University of Michigan) James Skinner (UC Santa Cruz) Rashid Williams-Garcia (University of Pittsburgh) Jeil Jung Woo (University of Seoul, South Korea) Ting Xu (UC Berkeley) Yuan-Chi Yang (University of W isc onsin-Madison)

Michael Berry (University of Bristol, England) Jacob Blumoff (HRL Laboratories) Ling-Qing Chen (Penn State University) Susan Coppersmith (University of Wisconsin-Madison) Matthew Fisher (UC Santa Barbara & KITP) Nigel Goldenfeld (University o f Illino is Urbana Champaign) Christopher Hendon (University o f O rego n) Peter Hirschfeld (University o f Flo rida) Mikel Holcomb (W est V irginia University) Andrew Keller (CalTech - IQIM) Stéphane Kéna-Cohen (Montreal Polytec hnique, Canada) Robert Kleinberg (Co lumbia University) Leeor Kronik (W eizmann Institute of Sc ienc e, Israel) Mikael Kuisa (University o f Jyväskylä, Finland) Annual Report

full support partial financial and logistical support logistical support only

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Pittsburgh Quantum Institute

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PQI Resources Video recording PQI has a permanent video setup to record interviews which is available to all PQI members wishing to record short interviews or profiles, especially when hosting a visitor. The conference/video room has undergone significant improvements during 2018-19 and the video production office has been upgraded with new equipment.

ready software are already deployed in Allen Hall on the Pitt campus. Any presentation can thus be broadcasted live on the internet with the permission of the speaker. This year, with logistical support from PQI, similar equipment has been installed in the Allegheny Observatory. This enables lectures to be attended online rather than traveling to the Northside location to attend in person.

Livestreaming

Interviews

PQI has permanent recording and livestream setups in the main seminar venues; cameras, microphones, and computers with record-

The Executive co-Directors and faculty members, with assistance from video production student workers, have filmed interviews of notable visiting scholars, PQI members, and graduate student who have won PQI awards. The films have been edited and the completed profiles are published on the PQI website.

Guest Office PQI has a guest office for speakers to stay and prepare their presentations.

They can plan educational discussion with students in PQI guest room.

321 Allen Hall equipped with livestreaming equipment.

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PQI Guest Office

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Pittsburgh Quantum Institute

2018/2019

Conference/Video Room Upgrades The PQI conference/ meeting room has been upgraded, it now doubles as a fully-functional, 4K video recording studio.

The PQI meeting room is equipped with: 

Three wall-mounted 4K Cannon XC-15 professional video cameras.



Independently dimmable (from PC) ceiling light panels.



Two 70-inch touch screens



An Intel NUC



Wall-to-wall soundproofing



A pair of RODE sound condensers.



A remote recording trigger.



A retractable green-screen.



A teleprompter.

This room is paired with the PQI video production office. Live video is sent over optical fiber links to the video suite for editing and publishing.

PQI Conference/Interview Room

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Pittsburgh Quantum Institute

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Video Production Office PQI has upgraded the video production office.

Live video from the 4K cameras and touchscreen is piped over optical fiber links to the video suite. Here it is captured to SSD on a set of four Atomos Shogun video monitors.

The new equipment incudes: 

iMac Pro Retina 5K



MusicCast Soundbar System



Shogun Studio 4K Monitor Recorder



24TB RAID array



SKAARHOJ MicroSmartH (programmable switch)



31-Band Graphic Equalizer

From there editors follow an established workflow, importing video to a 24TB RAID array for editing, then finally moving raw and edited footage to Google Drive for archival.

Finished videos are pushed to YouTube and linked to the PQI website.

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Pittsburgh Quantum Institute

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Virtual Lab Tours Virtual tours of labs and other facilities continue to be incorporated into the PQI website.

To date,

virtual tours of members labs and affiliates have been filmed

and posted .

These include the Nanoscale Fabrication and Characterization Facility (NFCF), the Dietrich School Machine Shop, the HatLab, the LevyLab, the DuttLab, the LAMP Lab (Laboratory for Advanced Materials at Pittsburgh), the Nanoionics and Electronics Laboratory (Fullerton Group) and the PQI office.

Dietrich School Machine Shop

These tours help to showcase equipment in different labs to prospective students, funding agencies and other research collaborators.

Hat Lab Annual Report

Nanoscale Fabrication and Characterization Facility (NFCF)

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Touch Display Hubs PQI has previously installed

70-inch screens with touch display

which connect different areas around the universities in view of the members.

The locations of the screens include Chevron Hall, Eberly Hall, Duquesne, Allen Hall, PQI office, Benedum Hall and Carnegie Mellon.

New hub screens have been developed with an “at-a-glance” screen saver to display the newest and most interesting information from the PQI website.

Items displayed on the hubs include:  PQI Calendar of Events

 Recent publications

 Twitter feeds

 Featured members

 Videos

 Featured students

Allen Hall

 Latest news

Eberly Hall Annual Report

PQI Conference Room

Chevron Hall 37

Pittsburgh Quantum Institute

2018/2019

Student Member Directory

PQI Website & Intranet The PQI website and intranet continues to expand to provide PQI members with current information about events, recent publications, and news relating to quantum research.

Logging in to the PQI intranet gives members access to a number of additional features that includes videos, funding opportunities, documents and other PQI resources that allow members to:

New this year, PQI has added a student member directory to the website.

The directory lists the approximately 250 student members who attend PQI sponsored lectures, conferences, and poster sessions.

¡ reserve the PQI conference room for meetings or interviews; ¡ suggest and ask for financial support to host a speaker; ¡ Advertising and publishing articles, lectures, seminars and

conferences in PQI weekly newsletter. ¡ submit their contributions to the PQI website (virtual

tours, news articles); ¡ propose an initiative to fulfill PQI’s mission; ¡ read more details about hosting a visitor.

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PQI and Social Media PQI continues to increase its use of social media platforms, including Facebook, Twitter and YouTube to help build engagement and promote quantum science to its membership, and also to the larger “quantum community” and the general public.

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Pittsburgh Quantum Institute

2018/2019

Spotlight on…

Throughout the year, PQI research of note is featured on the website, in the newsletter, and on other media platforms...

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Pittsburgh Quantum Institute

2018/2019

Characterization of protein–protein binding processes at atomic resolution experiments, which was published in the flagship journal of the Royal Society of Chemistry (RSC), Chemic al Science.

Lillian Chong Department of Chemistry University of Pittsburgh

A

grand challenge in the field of biophysics has been the complete characterization of protein–protein binding processes at atomic resolution. This characterization requires the direct simulation of binding pathways starting from the initial, unbound state and proceeding through states that are too transient to be captured by experiment.

Results reveal multiple binding pathways along a “funnel-like” free energy landscape in which the formation of the “encounter complex” intermediate is rate-limiting followed by a relatively rapid rearrangement of the encounter complex to the bound state.

In a study by Lillian Chong and Ali Saglam in her group demonstrated the power of the weighted ensemble (WE) strategy in enabling explicit-solvent MD simulation of a protein–protein binding process.

Their results provide a number of insights regarding the binding mechanism that cannot be obtained by laboratory

The WE strategy and others like it have great promise in providing insights involving binding kinetics for a variety of research areas, including biophysics, catalysis, protein engineering, and material design.

Notably, the positions of crystallographic water molecules that bridge hydrogen bonds between barnase and barstar are occupied in the bound-state ensemble.

And, the simulation was completed within one month using 1600 CPU cores at a time, demonstrating that it is now practical to carry out atomistic simulations of protein– protein binding.

Annual Report

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Pittsburgh Quantum Institute

2018/2019

Ultra-wide-bandwidth tunable nanoscale coherent THz generation at LAO/STO interface with sub-10-nm spatial resolution was not available.

In a report published in Nature Research Journal Light: Science & Applications, Jeremy Levy and his team demonstrated selective difference frequency generation with over 100 THz bandwidth via femtosecond optical pulse shaping.

Selected frequency components of a sub-7 fs ultrafast pulse are mixed at the nanojunction through the third-order nonlinear effect in STO and their frequency differences result in narrow-band THz emission. By controlling the selected frequency components, the frequency of the narrow-band THz emission can be tuned from the far-infrared to the midinfrared regime.

Numerical simulation of the time-domain signal facilitates the identification of components that contribute to the THz generation. The spatial resolution of this THz source is determined by the nanojunction size and is typically approximately 10 nm but can be as small as 2 nm, thereby realizing an ultra-broad-bandwidth, continuously tunable, quasi-monochromatic THz source with a spatial resolution that is comparable to a single nanoparticle or even a single molecule.

Jeremy Levy Department of Physics & Astronomy University of Pittsburgh

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he ability to combine continuously tunable narrowband terahertz (THz) generation that can access both the far-infrared and mid-infrared regimes with nanometer-scale spatial resolution is highly promising for identifying underlying light-matter interactions and realizing selective control of rotational or vibrational resonances in nanoparticles or molecules.

However, a continuously tunable, quasi-monochromatic THz source that can cover both the far- and mid-infrared regimes

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Pittsburgh Quantum Institute

2018/2019

Quantitative Topography Characterization Across All Scales the scales together they were able to avoid the problem of having roughness deviate between scales and calculate true scaleinvariant roughness parameters.

Tevis Jacobs Department of Mechanical Engineering and Materials Science University of Pittsburgh

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evis Jacobs and his team measured an ultrananocrystalline diamond coating, prized for its hard yet smooth properties, and showed that it is far rougher than previously believed. Their findings could help researchers better predict how surface topography affects surface properties for materials used in diverse environments from microsurgery and engines to satellite housings or spacecraft.

The ultimate goal is to have predictive models of how roughness determines surface attributes such as adhesion, friction or the conduction of heat or electricity.

One important measure of the roughness of a surface is its average slope, and they found the surface of this nanodiamond film looks wildly different depending on the scale.

They took more than 100 measurements of the diamond film, combining conventional techniques with a novel approach based on transmission electron microscopy.

The results spanned size scales from one centimeter down to the atomic scale. This study appeared in the American Chemical Society (ACS) journal A CS A pplied Materials and Interfaces.

By using electron microscopy, they were able to get the smallest end of the measurement range. Although they can’t define topography below the atomic scale, by combining all Annual Report

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Pittsburgh Quantum Institute

2018/2019

Using Ions to Control Transport in 2D Materials To understand the fundamental limits to EDL formation, Susan Fullerton and her colleagues including research assistant professor Ke Xu measure the EDL dynamics of polyethylene oxide (PEO):CsClO4 on graphene FETs in response to voltage pulsed over μs - ms, and model the system using molecular dynamics (MD) simulation over ps - ns.

Susan Fullerton Department of Chemical & Petroleum Engineering University of Pittsburgh

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lectric double layer (EDL) gating is a powerful tool for exploring transport in two-dimensional (2D) materials. Mobile ions in an electrolyte are drifted by field-effect to the surface of a semiconducting channel and image charges are induced. The resulting sheet carrier densities are large ( 1013−1014 cm−2), and if this amount of reconfigurable doping could be achieved over fast (ps - ms) timescales at the device level, then novel device functionalities could be enabled for iontronic devices (i.e. electronic properties/functions are controlled by ionic motion and arrangement) in applications such as memory, security and computing.

EDL formation occurs on the timescale of ns when the field strength is 100 mV/nm. Moreover, the combination of experiment and modeling shows that the timescale for EDL formation (nS = 1013 to 1014 cm–2) can be tuned by 9 orders of magnitude by adjusting the field strength by only 3 orders of magnitude. Their work was published in the American Chemical Society (ACS) journal A CS A pplied Materials and Interfaces.

Susan Fullerton is also one of five winners of the 2019 Marion Milligan Mason Awards for Women in the Chemical Sciences from American Association for the Advancement of Science (AAAS), which is highlighted in Sc ienc e Magazine.

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Using machine learning to discover new materials for electrocatalysis calculations on over the next day.

Zachary Ulissi Department of Chemical Engineering Carnegie Mellon University

It then runs the calculations, which reveal more about the properties of each intermetallic site, and the results are stored in a database and used to retrain the model.

R

searchers are paving the way to total reliance on renewable energy as they study both large- and smallscale ways to replace fossil fuels. One promising avenue is converting simple chemicals into valuable ones using renewable electricity, including processes such as carbon dioxide reduction or water splitting.

Then the loop repeats itself, each time finding better and more interesting materials.

But to scale these processes up for widespread use, we need to discover new electrocatalysts—substances that increase the rate of an electrochemical reaction that occurs on an electrode surface.

While a human could study roughly 10 to 20 new energies a week, the machine can study hundreds per day. Prior to the automated system, researchers would have to narrow the space down to one class of materials and work in that space. Now, they can take a more holistic approach.

Zachary Ulissi and his team developed a machine learning system to search through millions of intermetallics to discover new materials for electrocatalysis.

They have a system of scripts that every night searches a database of the millions of adsorption sites on thousands of intermetallics, or where another element could adhere.

Through this study, published in N ature C atalys is , they have a list of materials and intermetallic combinations that experimentalists should try, both for hydrogen evolution and carbon dioxide reduction.

The experiments will then determine what will make good electrocatalysts for the large scale.

Based on that search, the system builds a machine learning model to predict what site it should run

Annual Report

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Pittsburgh Quantum Institute

2018/2019

A paramedic treatment for modeling explicitly solvated chemical This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway.

John Keith Department of Chemical & Petroleum Engineering, University of Pittsburgh

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ohn Keith and student Yasemin Basdogan analyzed a very complex chemical system called the Morita-Baylis Hillman reaction. Previous modeling studies have traditionally struggled to explain subtle details of this reaction, but they brought improvements to the modeling that allows a better understanding of these types of chemical reactions that will impact areas of chemical engineering and chemistry.

Testing this approach on the acid-catalyzed Morita–Baylis–Hillman (MBH) reaction in methanol, they found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, they explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible.

Their work was published in the Royal Society of Chemistry Journal Chemic al Sc ienc e, and an artistic depiction of research was feathered on the back cover of the journal and highlighted in a story at Chemistry W o rld magazine.

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2018/2019

Ultrafast Microscopy of Spin-Momentum coupling or propagation was not addressed.

Hrvoje Petek Department of Physics & Astronomy University of Pittsburgh

In a study by Hrvoje Petek and his colleagues published in American Chemical Society journal ACS Nano, they explored the effect of the optical electric field polarization, and particularly SAM, on the SPP generation and propagation at an Agvacuum interface, which preserves time reversal symmetry.

N

ano-femto control of SPP fields at plasmonic metal/ vacuum interfaces is of interest for photocatalysis, molecular sensing, interconversion of optical and electronic signals etc. Through two-correlated field interferometry, it is possible to capture the plasmon field evolution in time and space.

A very efficient and nonperturbative way of imaging SPP generation, propagation, and decay with unsurpassed temporal and spatial resolution is the interferometric time-resolved multiphoton photoemission electron microscopy (ITRmPEEM). ITR-mPEEM records the spatiotemporal distribution of photoelectrons contributed by the interference cross-term between the incident field and SPPs it launches, through the nonlinear (usually) two-photon photoemission (2PP).

They performed 3D (x, y, and t) nano-femto ITR-mPEEM imaging of SPP excitation and propagation with differently polarized light on a micrometer-scale truncated equilateral triangle-shaped single-crystalline Ag(111) island grown on a Si (111) substrate.

They studied both experimentally and computationally 2P-PEEM images formed by spinmomentum locked SPPs on single crystalline Ag (111) islands, with specific focus on the coupling efficiency and phase for excitations with various polarization states.

Phase-correlated excitation pulses can be used to image SPP’s interferences at a specific instance in time, which is defined by scanning of the interpulse delay with attosecond accuracy.

Previous ITR-mPEEM experiments were used to image mostly quasi-1D propagation and focusing of SPP wave packets at noble metal surfaces and localized electronic responses of nanoscale metal particles and 1D wire antennas, but the role of SAM (spin angular momenta) in the SPP Annual Report

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2018/2019

Superstructures at general grain boundaries in a nickel-bismuth alloy Bismuth-nickel alloys, for example, can tend to be brittle. This can be a concern as the shiny, dense bismuth is often used in solder and fuses, while lightweight nickel is used in materials such as airplane wings. When bismuth and other metals are heated up and mixed together to make an alloy, bismuth "likes to work its way into the space between the grains where the grains meet at those boundaries."

Michael Widom Department of Physics Carnegie Mellon University

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he boundaries between the grains are what hold bulk polycrystalline materials, such as metals, together. The adhesion of the grain boundaries determines the material’s strength. While most metals are known for their strength, some mixtures, or alloys, do not hold together so well, making them unsuitable or dangerous to use.

In a study published in Sc ienc e, Michael Widom and his colleagues showed what happens at the grain boundaries of one particular alloy of the metals nickel and bismuth that makes it brittle.

Annual Report

Using advanced electron microscopes, they scrutinized these microscopic grain boundaries at an atomic level. In a "very heroic experimental program" they discovered that when grains met, the bismuth and nickel atoms realigned into lattices to form layered superstructures at the grain boundaries. These superstructures had previously been thought to exist only rarely in some alloys.

Finding it at many different boundaries led the team to conclude that these superstructures are probably much more common than many people had thought. By computing the amounts of energy that would be required for different arrangements on various grain boundary surfaces, they were able to predict what form the superstructures would likely take in these places.

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Nanocluster with open shell electronic structure and helical face-centered cubic framework the Ag nanocluster adopts a helical facecentered cubic structure with C2 symmetry.

No counter ion (e.g., Na+ and NO3−) is found in the singlecrystal and the absence of such ions is also confirmed by X-ray photoelectron spectroscopy analysis, indicating electrical neutrality of the nanocluster. Interestingly, the nanocluster has an open shell electronic structure (i.e., 23(Ag 5s1)–18(SR) = 5e), as confirmed by electron paramagnetic resonance spectroscopy. Time-dependent density functional theory calculations are performed to correlate the structure and optical absorption/emission spectra of the Ag nanocluster. .

Rongchao Jin Department of Chemistry Carnegie Mellon University

S

ilver nanoparticles (AgNPs) constitute an important type of nanomaterial for a variety of innovative applications. The antibactericidal and antifungicidal activities of AgNPs have gained an increasing interest for their applications in coatings, textiles, wound treatment, sterilization, and biomedical devices. The use of nano-silver reduces cytotoxicity but not antibacterial/ antifungal efficacy—an attractive feature attributed to the formation of free radicals from the surface of the nanoparticles. The properties of AgNPs are strongly influenced by their morphology, size, shape, aggregation state, and surface engineering. Therefore, systematic development of AgNPs is required for optimization of the nanoparticles for specific applications. Despite the great advances in the synthesis, the total structure determination of nanoclusters still remains to be a major challenge.

Rongchao Jin and his colleague Hyung J. Kim and their teams reported the synthesis and crystal structure of a nanocluster composed of silver atoms capped by 8 phosphine and 18 phenylethanethiolate ligands in the journal of Nature Communications.

They devised a synthetic approach for Ag23(PPh3)8 (SC2H4Ph)18 and solved its crystal structure. By using x-ray crystallographic analysis, they have revealed that the kernel of Annual Report

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