Theoretical Chemistry

People

Faculty

Garnet K. Chan

Garnet K. Chan
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

Xing Zhang

Xing Zhang
under construction...

John C. (Johnnie) Gray

John C. (Johnnie) Gray
under construction...

Visiting Scholars

Min Liu

Min Liu
Min received his Ph.D. in condensed matter physics from Sichuan University (China) in June 2018. During her Ph.D., she worked at the Institute of Physics, Chinese Academy of Sciences on a joint research program for 4 years and her research covered numerical studies of many different classes of newly synthesized compounds, including magnetic perovskites, heavy fermions, superconductors, and topological materials. She joined Garnet's group as a visiting scholar in March 2019, planning to learn and explore new electronic structure methods.

Postdoctoral Scholars

Tianyu Zhu

Tianyu Zhu
Tianyu obtained his B.S. in Chemistry from University of Science and Technology of China in June 2013. He received his PhD in Physical Chemistry from MIT in June 2018 under the guidance of Prof. Troy Van Voorhis. His PhD work focused on developing DFT embedding methods for systematically improving approximate density functionals, as well as simulating organic light-emitting diode materials. He joined Prof. Garnet Chan’s group at Caltech as a postdoc in July 2018 and plans to work on developing electronic structure methods for simulating periodic materials.

Ushnish Ray

Ushnish Ray
Ushnish graduated with High Honors in Physics and Computer Science at Colgate University. He received his Ph.D. and M.S. in Physics from the Institute of Condensed Matter Theory at the University of Illinois in Urbana-Champaign in 2015. He worked with Prof. Garnet Chan at Princeton University before continuing his work at Caltech. Ushnish's research interests include the physics of disordered systems, non-equilibrium physics, and superfluids. He is particularly keen on developing state-of-the-art computational techniques such as Quantum Monte-Carlo, Cloning Algorithm for Non-equilibrium Stationary States, and Density Matrix Embedding Theory that synergize with experimental methods. He is interested in a collaborative approach between theory and experiment to study exotic phenomena in standard condensed matter scenarios as well as more recent artificial materials made possible via ultra-cold atomic gases.

Alec White

Alec White
Alec received his BA in Chemistry from Whitman college in 2012, and in 2017 he graduated from Berkeley with a PhD in Chemistry. At Berkeley he worked under the supervision of Martin Head-Gordon and Bill McCurdy to develop ab initio electronic structure methods for molecular resonances. In September 2017, Alec joined Garnet Chan's group where he plans to work on finite-temperature coupled cluster approaches.

Henry Schurkus

Henry Schurkus
Henry obtainded his B.Sc. in Physics as well as in Chemistry and Biochemistry at the University of Munich (LMU), Germany, in 2012, where he also obtained his M.Sc. in Chemistry in 2015. He received his Ph.D. in Theoretical Chemistry in 2017, for work carried out in the group of Professor Christian Ochsenfeld where he developed highly accurate Random Phase Approximation methods with linear time complexity. He has joined the group of Professor Garnet Chan as a postdoc in 2018 and is currently interested in the development of new approaches for the electronic structure description of strongly correlated system based on tensor network states.

Henrik Larsson

Henrik Larsson
Henrik studied Chemistry at Kiel University (Germany) and at Lund University (Sweden). He obtained his M.Sc. with a thesis in Theoretical Physics in the group of Michael Bonitz (Kiel). In 2018, he received his doctorate in Theoretical Chemistry in the groups of Bernd Hartke (Kiel) and David Tannor (Weizmann Institute of Science, Israel) for work on control of electron dynamics and dynamical pruning for molecular quantum dynamics. Afterwards, he joined the Chan group to work on applying tensor network states to strongly correlated systems.

Reza Haghshenas

Reza Haghshenas
Reza obtained his Ph.D. in theoretical physics at Sharif University of Technology, Iran, in 2016. He then joined Donna Sheng's group, as a postdoc, at California State University Northridge to develop computational techniques with a particular focus on strongly correlated entangled systems. He developed state-of-the-art tensor-network-based approaches to address frustrated spin systems in 2d. He has joined the group of Professor Garnet Chan in 2018 and is keen on furthure studying fermionic systems (multi-band Hubbard models) related to high-Tc superconductivity by using tensor-network states

Seunghoon Lee

Seunghoon Lee
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.

Huanchen Zhai

Huanchen Zhai
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.

Ruslan N. Tazhigulov

Ruslan N. Tazhigulov
Ruslan obtained his M.S. in Chemistry (2014) from Lomonosov Moscow State University, Russia. He received his Ph.D. in Chemistry (2019) from Boston University, in the group of Professor Ksenia Bravaya. His Ph.D. research focused on developing the methods and protocols for the first-principles modeling of redox and ultrafast photoinduced charge transfer processes in biomolecules. In February 2020, Ruslan joined Professor Garnet Chan’s group at Caltech as a postdoc to work on developing the methods for harnessing quantum computing and extending those for simulating chemical systems and materials.

Dainius Kilda

Dainius Kilda
under construction...

Graduate Students

Zhihao Cui

Zhihao Cui
Zhihao received his BSc in Materials Chemistry from Peking University, China in July 2017. His undergraduate research included screened hybrid density functional and first-principles simulation of materials. Currently he is interested in strongly correlated materials and relevant electronic structure methods.

Gordiyenko Yuliya

Yuliya Gordiyenko
Yuliya graduated with an honours B.Sc. in Chemistry from McGill University, Canada in 2016. She joined the Garnet Chan group at Caltech in December of 2016 to pursue her PhD. Her research is focused on extending the utility of Density Matrix Embedding Theory to treat excited electronic states. Her interests include high-accuracy, low-scaling methods to treat election correlation in large systems. In particular, Yuliya is interested in applications of these methods to energy conversion processes.

Phillip Helms

Phillip Helms
Phillip graduated with a BS in Chemical Engineering from the University of Utah in 2016 where he assisted in the development of combustion and nanolithography simulation software. He began his graduate studies in pursuit of a PhD in Chemical Engineering at Caltech later that year and subsequently joined the Garnet Chan group where he is beginning research focused on improving and applying tensor networks methods.
[Personal Website]

Matthew J. O'Rourke

Matthew J. O'Rourke
Matt graduated from Princeton in 2017 with a degree in Physics. A few months later he joined the Chan group at Caltech, deciding he had not yet had enough time to scribble excessively on blackboards. He loves running but hates walking, and he almost always wears Crocs to accompany his daily attire of slacks and a button-down shirt. Staying true to his contradictory nature, his research is focused on developing new high-accuracy quantum chemistry methods that don't rely on huge sets of traditional basis functions. To replace these trusty standbys in situations when accuracy is of the utmost importance, Matt seeks to harness the power of 2- and 3-dimensional tensor networks to do his bidding.

Chong Sun

Chong Sun
Chong received a BS in Chemistry from Peking University, China in July 2015. She joined the Garnet Chan group Princeton University in December 2015, and moved to Caltech in July 2016. Her research is focused on extending Density Matrix Embedding Theory (DMET) to finite temperature, and she has developed the theory as well as the code to calculate 1D and 2D Hubbard model at finite temperature.

Erika Ye

Erika Ye
Erika graduated from Massachusetts Institute of Technology with Bachelor degrees in Chemistry and Electrical Engineering (2014), and a Masters in Electrical Engineering (2015). She joined Caltech in 2015 in the Applied Physics department, working with Professor Austin Minnich. She joined the Chan group in 2018 as a collaborator, using tensor network methods to understand the boundary between classical and near-term quantum computing.

Yang Gao

Yang Gao
Yang obtained his BSc in Chemistry from University of Science and Technology of China in 2016. He then joined Caltech materials science PhD program and started working with Professor Austin Minnich in 2017. He is now a collaborator in Chan group and works on developing wave function methods to study periodic materials with strong correlation.

Linqing Peng

Linqing Peng
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.

Ruojing Peng

Ruojing Peng
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.

Staff

Elizabeth I. Garcia
Administrative Assistant