Author Archives: Mónica Lugo

The Gagliardi Group was pleased to welcome the 3rd PySCF Conference, hosted by Prof. Laura Gagliardi at the University of Chicago. The two-day conference brought together members of the growing PySCF community, including developers and users from across the quantum chemistry, materials science, and computational science communities.

The Python-based Simulations of Chemistry Framework (PySCF) is a widely used open-source quantum chemistry library. Originally developed as a framework not only for performing traditional quantum chemistry calculations, but also for enabling the development of new quantum chemistry capabilities, PySCF has grown into a vibrant community-driven platform. In recent years, more than one hundred developers and thousands of users have contributed to and benefited from its expanding capabilities.

The conference provided an opportunity for PySCF developers and users to come together, exchange ideas, and discuss the future of the community. Particular attention was given to the challenges and opportunities that will shape the next decade of computational chemistry, including high-throughput calculations, emerging computing hardware, new programming libraries and paradigms, and applications across chemistry, materials science, and AI for science.

Throughout the two days, participants shared recent developments, discussed new directions for the PySCF ecosystem, and explored how the community can continue to advance computational methods and make them accessible to researchers across disciplines.

Prof. Laura Gagliardi and the Gagliardi Group were delighted to host this important meeting at the University of Chicago and to contribute to the ongoing development of the PySCF community. The discussions highlighted both the remarkable progress of the framework and the exciting possibilities ahead as quantum chemistry increasingly intersects with new computational technologies and approaches to scientific discovery.

We thank all of the speakers, developers, users, and participants who joined us for the 3rd PySCF Conference and helped make the meeting a productive and inspiring event.

The Gagliardi Group recently celebrated and said farewell to Adam Fouda, who has completed his fellowship as the Eric and Wendy Schmidt AI in Science Postdoctoral Fellow.

Adam has been a valued member of our group, and we are grateful for his contributions, enthusiasm, and the time he spent with us. It was wonderful to celebrate this milestone together and recognize all that he has accomplished during his fellowship.

We wish Adam all the very best in his next chapter and look forward to seeing all that he will accomplish in the future!

Congratulations, Adam!

The Gagliardi Group is pleased to welcome Ming-Hsiu Hsieh and Ankit Mathanker as new postdoctoral scholars, and Masari Watanabe as a visiting researcher. We are excited to have them join our research community and look forward to the perspectives and expertise they will bring to our work at the intersection of computational chemistry, quantum science, materials modeling, and emerging computational methods. We are also grateful to them for bringing wonderful treats from Taiwan and Japan to share with the group.

Ming-Hsiu Hsieh joins the Gagliardi Group as a postdoctoral scholar after completing his Ph.D. in Theoretical Chemistry at Northwestern University, where he worked with Prof. Roel Tempelaar. He previously earned a Ph.D. in Computational Chemistry from National Yang Ming Chiao Tung University in Taiwan.

Ming-Hsiu’s research focuses on emerging quantum phenomena at the interface of quantum and classical mechanics. His interests include quantum dynamics, light–matter interactions, and reaction mechanisms, with a particular emphasis on developing efficient and accurate methods for simulating realistic experimental settings. His interdisciplinary background in theoretical and computational chemistry, quantum electrodynamics, and nanoscience will bring valuable new perspectives to the group.

Ankit Mathanker joins the Gagliardi Group as a postdoctoral scholar following the completion of his Ph.D. in Chemical Engineering and Scientific Computing at the University of Michigan. His research brings together atomistic modeling, reaction kinetics, scientific machine learning, and artificial intelligence for applications in materials science, energy, catalysis, and sustainability.

Ankit has worked extensively with density functional theory, molecular dynamics, machine-learning interatomic potentials, and high-throughput computational workflows. His recent research includes modeling metal–electrolyte interfaces using machine-learning potentials and developing agentic AI approaches for autonomous transition-state discovery in quantum chemistry. His combination of computational chemistry, materials modeling, and emerging AI methodologies will complement and expand the research directions of the group.

Masari Watanabe will join the Gagliardi Group as a visiting researcher for 10 days. Masari is currently a researcher at the University of Tokyo and Quemix in Japan, where his work focuses on quantum computing and computational approaches to quantum many-body and materials problems.

His research interests include quantum algorithms for initial-state preparation, hybrid quantum–classical simulations combining quantum circuits with tensor-network methods, and downfolding and embedding approaches for constructing effective Hamiltonians in strongly correlated systems. He also has extensive experience in computational materials modeling and the study of disordered and amorphous materials. We look forward to the opportunity to exchange ideas and explore connections between his work in quantum computing and many-body physics and the research of the Gagliardi Group.

We are delighted to welcome Ming-Hsiu, Ankit, and Masari to the group and look forward to their contributions and collaborations in the months ahead.

We are delighted to share that Laura Gagliardi has been awarded the 2027 Henry H. Storch Award in Energy Chemistry by the American Chemical Society. The award recognizes her pioneering contributions to theoretical and computational chemistry and their application to catalyst design, carbon capture, energy-relevant materials, and the global transition toward a more sustainable energy future.

This honor reflects Laura’s longstanding commitment to developing computational tools that enable the design of better catalysts and materials to address critical challenges in energy and sustainability. She shares this recognition with the students, postdocs, and collaborators whose creativity and dedication drive the group’s research.

Congratulations, Professor Gagliardi!

Read the full news story here.

It is with great pleasure that we celebrate Dr. Shreya Verma on the successful defense of her PhD in the Department of Chemistry at the University of Chicago!

Shreya’s dissertation, “Quantum Embedding and Localization Methods for Strongly Correlated Molecules and Materials,” advances computational approaches for studying strongly correlated molecular and materials systems through the development of new quantum embedding and localization methods.

We are delighted to celebrate this important milestone with Shreya and recognize her hard work, dedication, and many contributions throughout her graduate career. She has also been a wonderful colleague and an incredibly kind and positive presence in the group. While we will certainly miss having her around, we are excited to see what comes next.

Shreya will continue her research as a postdoctoral researcher at Columbia University, where we know she will do amazing things and make many more exciting contributions to the field.

Congratulations, Dr. Verma! We wish you all the best in this next chapter and look forward to following all that you accomplish!

Congratulations to Joanna Wang, who is featured in the University of Chicago Pritzker School of Molecular Engineering’s annual Engineering the Summer series.

In the interview, Joanna discusses her summer internship at PsiQuantum, where she is gaining experience in fault-tolerant quantum computing while expanding on her research in quantum algorithms for chemistry. She reflects on how the internship is broadening her perspective on the quantum computing ecosystem and shares her vision for developing quantum technologies that can accelerate discoveries in chemistry, materials science, energy, and medicine.

Read the full interview here.