Lab Home | Phone | Search
Center for Nonlinear Studies  Center for Nonlinear Studies
 Colloquia Archive 
 Postdoc Seminars Archive 
 Quantum Lunch 
 CMS Colloquia 
 Q-Mat Seminars 
 Q-Mat Seminars Archive 
 Kac Lectures 
 Dist. Quant. Lecture 
 Ulam Scholar 
 Summer Research 
 Past Visitors 
 History of CNLS 
 Maps, Directions 
 CNLS Office 
Guoqing Zhou

Postdoctoral Research Associate

Computational Quantum Chemistry and Machine Learning

Guoqing Zhou

Office: N/A
Mail Stop: N/A
Phone: N/A
Fax: N/A
home page

Research highlight
    My 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
  1. 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 Computation16.84951-4962 (2020).
  2. Zhou, G., Lu, G., Prezhdo, O.V.Modeling Auger Processes with Nonadiabatic Molecular Dynamics, Nano Letters21.1756-761 (2021).
  3. 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 Nano15.22791-2799 (2021).
  4. Zhou, G., Chu W., Prezhdo, O.V.Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics, ACS Energy Letters5.61930-1938 (2020).
LANL Operated by the Los Alamos National Security, LLC for the National Nuclear Security Administration of the US Department of Energy.
Copyright © 2003 LANS, LLC | Disclaimer/Privacy