Theoretical Chemistry
Principal Investigator
Bren Professor in Chemistry
Garnet Chan's research lies at the interface of theoretical chemistry, condensed matter physics, and quantum information theory, and is concerned with quantum many-particle phenomena and the numerical methods to simulate them.
Staff Scientists
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Xing obtained a B.S. from Nanjing University in 2011. He received his Ph.D. in 2016 studying under Prof. John M. Herbert, followed by postdoctoral work with Prof. Emily A. Carter. He Joined the Chan group in 2019, working on the development of PySCF.
Postdoctoral Scholars
Johnnie attended the University of Bristol for undergrad studies, before completing a PhD at University College London on a variety of quantum things supervised by Sougato Bose. He moved to the Chan group at Caltech in early 2020 to develop nice tensor network tools and methods for use across all sorts of areas.
Tomislav completed his bachelor in chemistry in 2015 at the University of Zagreb, Croatia, before moving to the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, where he obtained his masters (2017) and PhD (2021) degrees in chemistry. There, he focused on developing efficient semiclassical methods for computing steady-state, pump-probe, and two-dimensional electronic spectroscopy. He then moved to Pasadena to work with Thomas Miller and Geoffrey Blake at Caltech as an Early Postdoc Mobility Fellow of the Swiss National Science Foundation (SNSF). During this time, he developed tools for simulating two-dimensional vibrational spectra beyond conventional classical molecular dynamics methods. In March 2023, he joined the Chan group, where he will focus on approximate theories for efficient computation of complex quantum systems.
Huanchen graduated with BSc in Physics (2015) from Shandong University, China. He received MSc (2017) and PhD in Chemistry (2019) from UCLA, in the group of Anastassia Alexandrova. His PhD research focused on developing structure and pathway global optimization methods for heterogeneous catalysis. He joined Chan group in December 2019 to work on extending Density Matrix Renormalization Group (DMRG) methods.
Seunghoon received his B.S. in Chemistry (2014) and PhD in Physical Chemistry (2019) from Seoul National University. In his PhD, he has developed a new linear-response spin-flip (SF)-TDDFT method and its analytic energy gradient using spinor-like open-shell orbitals for eliminating a spin-contamination problem of SF-TDDFT as well as studying photochemical properties of open-shell systems. He joined Prof. Garnet Chan’s group at Caltech as a postdoc in December 2019 and plans to work on developing electronic structure methods for simulating metallic clusters.
Fascinated by the world of quantum and statistics, Verena completed a PhD in stochastic quantum chemistry in Cambridge, UK. During her first postdoc at Columbia University, she used and adapted quantum chemistry to tackle problems involving metallic solids. Now, she will continue to work on achieving reliable accuracy in materials simulations as well as looking into the possibilities of tensor networks. She is also very keen on DEI efforts.
Chenghan received his B.S. with honors in Chemistry from University of Science and Technology of China in 2016. He completed his Ph.D. in Physical Chemistry from the University of Chicago (UChicago) in 2021, under the supervision of Prof. Gregory A. Voth. At UChicago, he worked on various fields of computational chemistry problems, such as model developments of reactive molecular dynamics, enhanced sampling techniques, and applications to proton transport and solvation in aqueous, materials, and biomolecular systems. He joined Garnet Chan's group in 2021 and plans to develop and apply electronic structure methods in reaction dynamics of complicated condensed-phase systems.
Motivated by his interest in photochemical processes, Eirik developed coupled cluster methods to study them during his PhD (2020) and his first postdoc at NTNU with prof. Henrik Koch. During these years, he was also one of the creators of the electronic structure code eT, and he remains a maintainer of the code. In 2022-23, he spent a year in the Martinez group at Stanford, where he connected his background in electronic structure theory to simulation methods for non-adiabatic dynamics. In 2024, he joined the Chan group, where he focuses on quantum Monte Carlo and tensor network methods for applications in quantum chemistry.
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Shuoxue graduated from Peking University in China with a BS in chemistry, where he conducted undergraduate research on theoretical methods towards excited states of photoluminiscent materials. He then joined the Chan group in December 2022, and his current research interest is on the development of wavefunction method in Density Matrix Embedding Theory (DMET). Apart from research, he is a deep lover of Peking Opera and Cantonese Opera, an amateur of piano and a rookie of violin.
Junjie graduated from Nanjing University in China with a BS degree in chemistry, and spent two years in the University of Oklahoma for graduate research under the supervision of Prof. Yihan Shao. He then moved to Caltech and joined the Chan lab in September 2021 as a graduate student. His main interest is the electronic structure methods in the high temperature superconductors. He is an amateur astronomy who also enjoys outdoor hiking.
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Chris received his BS from UC Irvine majoring in Physics and Computer Science. He then joined the Chan group at Caltech in 2022. He is generally interested in tensor network methods and quantum information theory. When he's stressed he takes a boba break with friends.
In deep love with the Iowa cornfield, Linqing graduated from Grinnell College with a degree in chemistry and physics in 2019. She then moved to Caltech and subsequently joined the Chan group in December 2019. She is interested in strongly correlated materials and is adapting the Density Matrix Embedding Theory (DMET) framework to develop an accurate embedding method with correlated environment. While dedicated to theory development, she also enjoys running "chemistry experiments" by cooking and contact with realistic nature through hiking.
Gunhee graduated from the University of Cambridge in 2020 with a BA and MSc in Physics and joined the Chan group in March 2022. He is interested in developing tensor network methods for quantum dynamics. Outside of the lab, he enjoys lifting weights in the gym and cooking food.
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Ruojing graduated with a BS in Chemistry from the Ohio State University in May 2019 and joined the Chan group in December. She is working on coupled-cluster related topics.
Sijing received his BS in Physics from Peking University in 2022. He joined the Chan group at Caltech in the summer of 2023. He is interested in the application of tensor network methods in quantum many-body physics and statistical physics. Aside from research, he is an amateur angler and enjoys water sports.
Rui obtained his BS in Chemistry from Zhejiang University, where he worked on semi-classical methods in quantum mechanics. Before joining the Chan Group, he was a student in the Miller Group. He never thought that group theory and tensors would light his motivation for exploring science again. Now he is excited about having some GPU implementation of the tensor network. Although he enjoys photography, he barely has any good photos to represent himself - a photographer cannot photograph himself anyway.
Shunyue received her BS in Engineering Physics from the University of Illinois at Urbana-Champaign in 2022. She joined the Chan group in the summer of 2023, with research interests in the application of Density Matrix Embedding Theory to the simulations of high temperature superconductivity.
YuYuhang received his B. S. in Chemistry (2023) from Peking University, China, where he studied quantum embedding methods for 3d/4f single-molecule magnets. He joined the Chan group later in the same year and has been actively working on the development of novel multireference quantum many-body solvers, design of efficient quantum embedding schemes and computational investigation of various unconventional superconductors.
