About me

I am a quantum and materials chemist by training. My research interests include, but not limited to, quantum chemistry and molecular modeling of unconventional materials. I am also interested in expanding my research to the field of data-driven science. I humbly believe that the advances in computer simulations of science would change the way we live in the next few decades.


Research Scientist

2022 - Present
AI Lab Research at Bytedance, Mountain View, CA

I conduct fundamental research in the following fields of quantum chemistry:

  • Large-scale and accurate quantum chemical simulations for challenging problems
  • Data-driven chemisty with Machine learning

Postdoc Research Scientist

2021 - 2022
Columbia University, New York, NY

I developed and applied auxiliary-field quantum Monte Carlo to periodic solids of relevance to

  • Energy storage
  • Superconducting materials

Research Assistant

2017 - 2021
University of Minnesota, Twin Cities

I developed quantum chemical methods for solid-state materials

  • Quantum embedding theories, for example, density matrix embedding
  • 2D topological materials
  • Beyond-silicon materials for photovoltaics (halide perovskite, double perovskite)

Research Assistant

2011 - 2015
VNUHCM - University of Science, ICST, MANAR.

I applied quantum chemical and molecular simulation methods to framework materials

  • Periodic density functional theory
  • Monte Carlo simulation
  • Metal-organic and covalent-organic frameworks
  • Crystal topology analysis


I have been developing open-source library for computational materials and quantum chemistry

pDMET - A program to compute electronic structure of periodic systems and materials by means of density matrix embedding theory.
MCU - A Python library to analyze the periodic wave functions from DFT calculations.
pyWannier90 - A Python program to construct the maximally-localized Wannier functions.


You can find my full list of publications in my Google Scholar Some selected papers:

  • Periodic Density Matrix Embedding Theory: A Wave Function Approach for Strongly Correlated Materials
  • H. Q. Pham et al.
    J. Chem. Theory Comput. 2020, 16, 1, 130–140
  • Recent Developments in the PySCF Program Package
  • Sun et al.
    J. Chem. Phys. 2020, 153, 024109

    Skills & Proficiency




    Cupy, mpi4py