Guoqing ZhouPostdoctoral Research Associate
T-1/CNLS Computational Quantum Chemistry and Machine Learning 
Office: TA03-1690-123
Mail Stop: N/A
Phone: 213-245-0583
Fax: N/A guoqingz@lanl.gov
home page Research highlightMy work relates to incoporate quantum chemistry methods with machine learning. This includes multi-objective learning of molecular properties, developing methods on predicting self-consistent charge and excited state quantities.
- Semiempirical Quantum Chemistry with PyTorch
|  | Educational Background/Employment:- Ph.D. (2020) Physics, University of Southern California, Los Angeles, USA
- B.S. (2015) Physics, University of Science and Technology of China, Hefei, China
- Employment:
- 2021-Present: Postdoctoral Research Associate, Los Alamos National Laboratory
Research Interests: - Computational Quantum Chemistry
- Machine Learning
- Excited State Molecular Dynamics
Selected Recent Publications: Full publication list in Google Scholar
- Zhou, G., Nebgen, B., Lubbers, N., Malone, W., Niklasson, A.M., Tretiak, S.Graphics processing unit-accelerated semiempirical Born Oppenheimer molecular dynamics using PyTorch., Journal of Chemical Theory and Computation 16.8 4951-4962 (2020).
- Zhou, G., Lu, G., Prezhdo, O.V.Modeling Auger Processes with Nonadiabatic Molecular Dynamics, Nano Letters 21.1 756-761 (2021).
- Xiong Y.*, Zhou G.*, Lai NC, Wang X, Lu YC, Prezhdo OV, Xu D.Chemically Switchable n-Type and p-Type Conduction in Bismuth Selenide Nanoribbons for Thermoelectric Energy Harvesting, ACS Nano 15.2 2791-2799 (2021).
- Zhou, G., Chu W., Prezhdo, O.V.Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics, ACS Energy Letters 5.6 1930-1938 (2020).
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