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

Elisha J. Jung Okawa

Elisha J. Jung Okawa
Administrative Assistant

Postdoctoral Scholars

Joshua Kretchmer

Joshua Kretchmer
Joshua obtained a B.S. in Chemistry from UC Berkeley in 2009. He obtained his Ph.D. in Chemistry from the California Institute of Technology in December 2014 under the mentorship of Prof. Thomas Miller. His doctoral dissertation encompassed the development of approximate quantum dynamics methods for the investigation of electron-, proton-, and proton-coupled electron transfer in enzymatic and inorganic systems. Following Caltech, he joined Garnet Chan’s group as a post-doctoral scholar, originally at Princeton University and now at Caltech. His research focuses on the development of novel quantum embedding techniques and their extension for the treatment of real-time non-equilibrium electron dynamics.

Zhendong Li

Zhendong Li
Zhendong obtained his B.Sc. in Chemistry and Mathematics at the Peking University, China, in 2009. He received his Ph.D. at the Peking University in Quantum Chemistry in 2014, where he worked with Professor Wenjian Liu on the developments of theoretical methods for excited states of open-shell molecules, relativistic Hamiltonians for spin-dependent properties and symbolic algebra for tensor expressions. He joined Professor Garnet Chan’s group as a postdoc at Princeton University in December 2014 before moving to Caltech August 2016. His current interests lie in the development of new numerical methods based on tensor network states such as the matrix product states for the many electron problem in quantum chemistry.

Narbe Mardirossian

Narbe Mardirossian
Narbe obtained a B.S. in Chemical Engineering from UC Berkeley in May 2011. He obtained his Ph.D. in Chemistry from UC Berkeley in May 2016 under the guidance of Martin Head-Gordon. His thesis encompassed the development and assessment of density functionals. Following a brief appointment as a postdoc at UC Berkeley, he joined Garnet Chan’s group as a postdoc at Caltech in February 2017, where he is working on the development of accurate methods for the simulation of material properties. In his spare time, he enjoys playing and watching soccer, and has been a fan of the German national soccer team since he was a child. His favorite place in the world is Yosemite National Park, followed (distantly) by Berkeley, CA. He also enjoys hiking (in Yosemite), taking pictures (of Yosemite) with his Sony RX100 IV, and playing badminton and ping pong.

Artem Pulkin

Artem Pulkin
Artem obtained his B.Sc. in Physics from Kharkiv state university. He received his M.Sc. in Applied Physics from Chalmers in Gothenburg and defended his Ph.D at École polytechnique fédérale de Lausanne in 2017 under the supervision of Prof. Oleg Yazyev. There, he studied the role of the spin-orbit coupling in electronic transport properties of novel materials including two-dimensional transition metal dichalcogenides. Artem joined Prof. Chan's group as a postdoc aiming to develop efficient many-body methods to describe crystalline solids.

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.

Qiming Sun

Qiming Sun
Qiming holds his B.S. in Peking University and his Ph.D. in Physical Chemistry from Peking University in 2012. His research interests include the quantum embedding methods for local correlation problems, the strong correlation methods and the development of high performance computing algorithm. He designed the Python based electronic structure simulation platform PySCF program package.

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.

Graduate Students

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.

Sheng Guo

Sheng Guo
Sheng received a BS in Chemistry from University of Science and Technology of China. He joined Department of Chemistry in Princeton University and Chan group in 2013 and moved to Caltech in 2016. His research is focus on using density matrix renormalization group (DMRG) to calculate the electronic structure of strongly correlated molecules. He has developed theories and software to combine DMRG and the perturbation theory to do qualitatively calculations.

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]

James McClain

James McClain
James McClain received his BSc in Mathematics and Chemistry from Haverford College. There his research included (computationally) separating isotopes through quantum tunneling and creating a database of novel structures as candidates for multiple exciton generation. James joined the Chan group in 2011 and since then his research has mainly focused on electronic structure methods for periodic systems, in particular exploring and developing the methodology to apply excited-state quantum chemistry methods to these systems.

Elvira Sayfutyarova

Elvira Sayfutyarova
Elvira received a M.Sc. in Chemistry at Moscow State University (Russia) in 2011. She joined Prof. Garnet Chan’s group to pursue a PhD in Princeton in 2012 and moved with the group to Caltech in the Fall of 2016. Elvira is interested in electronic structure of transition metal complexes, including those which participate in biocatalysis, and developing tools to study their molecular properties. Her current research includes the extension of density matrix renormalization group theory for practical applications in spectroscopy and advancing multiconfigurational methods.

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.