# Soley Research Group

University of Wisconsin-Madison

Department of Chemistry and Department of Physics-Affiliate

Wisconsin Quantum Institute and Chicago Quantum Exchange

Photo courtesy of EPNAC.com.

# Group News

## Twitter Feed

# Research Areas

A key problem in theoretical chemistry today is the “curse of dimensionality,” in which the cost of exact quantum dynamics simulations grows exponentially with dimensionality. This problem precludes standard grid-based quantum simulation of chemical systems with more than approximately six atoms. We are interested in adapting modern techniques from fields ranging from quantum information science to applied mathematics to address these issues. Main areas of focus include advancements based on novel quantum computing approaches and tensor-network (matrix product states) methods. As part of this work, we are interested in developing new frameworks for quantum simulation and quantum computing algorithms based on tensor networks and examining their reciprocal implications for improved classical tensor-network algorithmic design.

Ultracold Collisions and Parity-Time Reversal (PT) Symmetry

Quantum simulations of ultracold chemical reactions are essential to expedite the development of technologies such as ultracold molecular qubits, but are stymied by the fact that long wavelengths associated with low energies make ultracold collisions notoriously difficult to simulate. We recognize the surprising efficacy of classical approaches to aspects of many systems typically considered to be in the deep quantum regime to increase the accuracy and efficiency of ultracold chemical simulations. In addition, we identify hidden connections between optics and quantum mechanics to yield tools to theoretically reveal fundamental quantum behaviors in cold atomic and molecular experiments, including the existence of long-sought-after bound states in the continuum and PT-symmetry behaviors in fundamental Schrödinger quantum mechanics.

# Group Members

Micheline B. Soley

Principal Investigator

Research Interests: Quantum computing, data science, tensor-network methods, quantum reflection, scattering theory, ultracold chemistry, PT symmetry, and quantum control

Jingcheng Dai

PhD (Chemistry) Student

Research Interests: Quantum computing, algorithm design and development

Camerin Killion

PhD (Chemistry) Student

Research Interests: Quantum chemistry, quantum mechanics, abstract mathematics

Atharva Vidwans

MSPQC (Master's Program in Physics-Quantum Computing) Student

Research Interests: Quantum computing, ultracold quantum chemistry, quantum algorithm development

Preetham Tikkireddi

MSPQC (Master's Program in Physics-Quantum Computing) Student

Research Interests: Quantum algorithms and simulations

Henry Lin

MSPQC (Master's Program in Physics-Quantum Computing) Student

Research Interests: Data science, quantum algorithms, simulation, machine learning, and quantum computing

Eric Wan

Undergraduate (Computer Science and Mathematics) Student

Research Interests: Quantum computing algorithms, theoretical computer science

Alexander Miller

High School Student

Research Interests: Quantum computing algorithms, quantum chemistry simulations

Shrikar Dulam

High School Student

Research Interests: Quantum computing, quantum algorithms and simulations, high energy physics

Alumni:

John Hawthorne (Master’s Student, Physics-Quantum Computing and Honorary Fellow, Chemistry → Washington University in St. Louis)

Jaden Coles (Undergraduate Student, Chemistry → Research Specialist at the University of Wisconsin-Madison Department of Medical Microbiology & Immunology)

Rafeek Cherradi (High School Student → Columbia University)

# Publications

Y. Liu, S. Singh, K. C. Smith, E. Crane, J. M. Martyn, A. Eickbusch, A. Schuckert, R. D. Li, J. Sinanan-Singh, M. B. Soley, T. Tsunoda, I. L. Chuang, N. Wiebe, S. M. Girvin, “Hybrid Oscillator-Qubit Quantum Processors: Instruction Set Architectures, Abstract Machine Models, and Applications” arXiv:2407.10381.

N. Lyu, P. Bergold, M. B. Soley, C. Wang, V. S. Batista, "Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors," Journal of Chemical Theory and Computation 20 (2024) 6402-6413.

T. H. Kyaw,* M. B. Soley,* B. Allen, P. Bergold, C. Sun, V. S. Batista, A. Aspuru-Guzik, "Boosting quantum amplitude exponentially in variational quantum algorithms," Quantum Science and Technology, 9 (2024) 01LT01.

M. B. Soley, D. D. Yavuz, "Quantum Simulator Based on the Paraxial Wave Equation," (2023) arXiv:2308.07388.

M. B. Soley, C. M. Bender, A. D. Stone, "Experimentally-realizable PT phase transitions in reflectionless quantum scattering," Physical Review Letters, 130 (2023) 250404.

Y. Wang, E. Mulvihill, Z. Hu, N. Lyu, S. Shivpuje, Y. Liu, M. B. Soley, E. Geva, V. S. Batista, S. Kais, "Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations," Journal of Chemical Theory and Computation, 19 (2023) 4851-4862.

C. Kang, M. B. Soley, E. Crane, S. M. Girvin, N. Wiebe, "Leveraging Hamiltonian Techniques to Compile Operations on Bosonic Devices," (2023) arXiv:2303.15542.

N. Lyu, E. Mulvihill, M. B. Soley, E. Geva, V. S. Batista, "Tensor-Train Thermo-Field Memory Kernels for Generalized Quantum Master Equations," Journal of Chemical Theory and Computation, 19 (2023) 1111-1129.

M. B. Soley,* P. E. Videla,* E. T. J. Nibbering, V. S. Batista, “Ultrafast Charge Relocation Dynamics in Enol - Keto Tautomerization Monitored with a Local Soft-X-Ray Probe,” Journal of Physical Chemistry Letters, 13 (2022) 8254-8263.

N. Lyu, M. B. Soley, V. S. Batista, “Tensor-Train Split Operator KSL (TT-SOKSL) Method for Quantum Dynamics Simulations,” Journal of Chemical Theory and Computation, 18 (2022) 3327-3346.

M. B. Soley, P. Bergold, A. A. Gorodetsky, V. S. Batista, “Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations,” Journal of Chemical Theory and Computation, 18 (2022) 25-36.

M. B. Soley, P. Bergold, V. S. Batista, “Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains,” Journal of Chemical Theory and Computation, 17 (2021) 3280-3291.

M. B. Soley, K. N. Avanaki, E. J. Heller, “Reducing anomalous reflection from complex absorbing potentials: A semiclassical approach,” Physical Review A, 103 (2021) L041301.

U. N. Morzan,* P. E. Videla,* M. B. Soley,* E. T. J. Nibbering, V. S. Batista, “Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X-Ray Absorption Spectroscopy,” Angewandte Chemie International Edition, 59 (2020) 20044-20048.

M. B. Soley, E. J. Heller, “Classical approach to collision complexes in ultracold chemical reactions,” Physical Review A, 98 (2018) 052702.

M. B. Soley, A. Markmann, V. S. Batista, “Classical Optimal Control for Energy Minimization Based on Diffeomorphic Modulation Under Observable-Response-Preserving Homotopy,” Journal of Chemical Theory and Computation, 14 (2018) 3351-3362.

M. Soley, A. Markmann, V. S. Batista, “Steered Quantum Dynamics for Energy Minimization,” Journal of Physical Chemistry B, 119 (2015) 715-727.

# Active Collaborations

Aephraim M. Steinberg (Department of Physics, University of Toronto)

A. Douglas Stone (Yale Quantum Institute and Department of Applied Physics, Yale University)

Christopher Kang (Department of Computer Science, University of Chicago)

Eleanor Crane (Research Laboratory of Electronics, Massachusetts Institute of Technology and MIT-Harvard Center for Ultracold Atoms)

Eric J. Heller (Department of Chemistry and Chemical Biology and Department of Physics, Harvard University)

Eugene Shakhnovich (Department of Chemistry and Chemical Biology, Harvard University)

Jeremy O. Richardson (Department of Chemistry and Applied Biosciences, ETH Zürich)

Nathan Wiebe (Department of Computer Science and Department of Physics, University of Toronto)

Paul Bergold (Department of Mathematics, University of Surrey)

Steven M. Girvin (Yale Quantum Institute, Department of Physics, and Department of Applied Physics, Yale University)

Thi Ha Kyaw (LG Electronics Toronto AI Lab)

Yazhen Wang (Department of Statistics, University of Wisconsin-Madison)

Xuhui Huang (Theoretical Chemistry Institute, Data Science Institute, and Department of Chemistry, University of Wisconsin-Madison)

# About Micheline B. Soley

Watch the Fall 2023 American Chemical Society Kavli Emerging Leader Lecture here: https://www.acs.org/meetings/acs-meetings/past-meetings/kavli-lecture-series/role-of-quantum-computing-and-data-compression-2023.html

Photo courtesy of EPNAC.com.

## Education

Yale University

Yale Quantum Institute Postdoctoral Fellow, 2020 - 2022

Department of Chemistry

Harvard University

Ph.D. in Chemical Physics, March 2020

A. M. in Chemistry, November 2016

Department of Chemistry and Chemical Biology

Max Born Institute

Fulbright Fellow, 2013-2014

Department of Dynamics of Condensed Phase Molecular Systems

Yale University

Intensive Bachelor of Science in Chemistry and Music, May 2013

Magna Cum Laude, Distinction in Both Majors

## Awards

American Chemical Society Kavli Foundation Emerging Leader in Chemistry Award (2023)

Institute for Pure and Applied Mathematics Fellow (2021)

Yale Quantum Institute Postdoctoral Fellow (2020)

National Center for Supercomputing Applications Blue Waters Fellowship (2019)

Harvard Merit/Graduate Society Term-time Research Fellowship (John Parker Bequest, 2017)

Derek Bok Center Certificate of Teaching Excellence (2016)

National Science Foundation Graduate Research Fellowship (2014)

Fulbright US Student Program Fellowship to Germany (2013-2014)

DAAD Graduate Scholarship to Germany (2013-2014)

Howard Douglass Moore Award (2013)

Silliman College Class Commencement Marshal (2013)

Alexander von Humboldt German Chancellor’s Fellowship Finalist (2013)

Beckman Scholars Fellowship (2012-2013)

George J. Schulz Fellowship Prize (2012)

Yale College Dean’s Research Fellow (2012)

Phi Beta Kappa (2012)

## Academic Service

Editorial Advisory Board Member of the Journal of Chemical Theory and Computation (JCTC), 2024 – present

Guest Editor of the Special Issue “Tunneling in Complex Systems” for Entropy, 2023 – present

Symposium Co-Organizer of the American Chemical Society Fall 2024 Computational Chemistry Division/Physical Chemistry Division Session “The Mutual Chair-Lift of Chemistry and Quantum Computing,” 2024

Conference Co-Organizer for the 54th Midwest Theoretical Chemistry Conference (MWTCC), 2024

Invited to Chair Telluride Workshop on Quantum Computing for Quantum Chemistry, Molecular Dynamics, and Beyond Session on Open Systems and Dynamics, 2024

Chair of the 54th Midwest Theoretical Chemistry Conference Dynamics Session, 2024

Chair of the Institute for Pure and Applied Mathematics Workshop I: Tensor Methods and Their Applications in the Physical and Data Sciences Session IV, 2021

Chair of the Joint University of California Santa Barbara National Science Foundation Quantum Foundry/Yale Quantum Institute Workshop Materials (Theory and Experiment) Session II, 2020

Presider for the American Chemical Society Spring 2023 Physical Chemistry Division Session “Bridging the Gap: Using Gas-Phase and Cluster Studies to Model the Dynamics of Complex Systems,” 2023

Invited Lecturer for the Institut quantique de l’Université de Sherbrooke AlgoLab Summer School on Near-Term Quantum Algorithms, 2024

Invited Instructor for the National Science Foundation Excited States and Nonadiabatic Dynamics CyberTraining Workshop, 2023

Instructor for Girls in Quantum “From Classical Bits to Quantum Revolution: Getting Started in Quantum Computing” Workshop, 2024

Interviews for “Women in STEM Alumni Spotlight” (Yale SWEekly, February 5, 2023), “International Women’s Day 2023” (AZoQuantum, March 8, 2023), and “Unlocking the Potential of Quantum Computers” (University of Wisconsin-Madison College of Letters and Science Magazine, Spring 2023)

Proposal Review Panelist for the National Science Foundation

Reviewer for the Department of Energy and the University of Wisconsin-Madison Office of the Vice Chancellor for Research and Graduate Education

Reviewer for the Journal of Chemical Theory and Computation, Advanced Quantum Technologies, Scientific Reports, SciPost Physics, and American Chemical Society Omega

## Outreach

Girls in Quantum, 2023-present

Building workshops that provide hands-on experience with quantum computing in collaboration with Girls in Quantum, which serves more than 2000 students from 21 countries

Respondent for Features on Women in STEM, 2023-present

Featured by online media outlets to encourage female participation STEM (Yale Society of Women Engineers and AZoQuantum [a member of a network of sites with a stated readership of 75 million])

Panelist for University of Wisconsin-Madison Women in Chemistry Women’s Careers in Academia Panel

Quantum Week at Yale, 2022

Assisted development of creative tensions materials for community outreach

Firestarter for community discussion of quantum computing in the startup ecosystem

Volunteer Tutor for Latin American Students, 2014 – present

International Institute for Innovation Aysén-Patagonia, 2014 – 2018

Inspyre, 2013 – 2015

## ORCID and Social Media

## Bonus

I am a classical guitarist, singer, and piano player.

I also enjoy learning languages (Japanese, Spanish, German, French, and Italian).

「花さそふ比良の山風吹きにけりこぎ行く舟の跡見ゆるまで」宮内卿

# Openings

Immediate Opening for a Postdoctoral Research Position in the Soley Research Group in the Department of Chemistry (Department of Physics-Affiliate) at the University of Wisconsin-Madison

The candidate should hold a PhD in chemistry, physics, applied mathematics, computer science, or a similar field. Applicants with a background in quantum computing algorithm development, theoretical or computational quantum dynamics, and/or quantum scattering theory in near-threshold systems are encouraged to apply. The Soley Research Group focuses on state-of-the-art research in quantum computing algorithms, ultracold chemistry, and atomic and molecular physics. Previous research areas have also included tensor network/matrix product states for highly multidimensional quantum mechanics and high performance computing/supercomputing for parallelized simulations of chaotic systems. Postdoctoral researchers will be paid a competitive stipend with benefits in accordance with University of Wisconsin-Madison policy and have opportunities to collaborate with theorists and experimentalists and participate in the greater quantum community via the group's affiliations with the Chicago Quantum Exchange and Wisconsin Quantum Institute. Interested applicants are invited to send a CV, statement of research interests, and contacts for three references via email to Micheline Soley.

Prospective graduate and undergraduate students are encouraged to contact Micheline Soley.