Ke Liao

Yale University

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I have a strong interest in the theoretical and algorithmic development for solving strongly correlated quantum many-body systems, as well as in the application of these methods to study the electronic structure of molecules and materials. I am specilised in traditional electronic structure theories, including coupled cluster, DMRG, transcorrelation theory, etc; I am also exploring new interdisciplinary areas such as machine learning, quantum chemistry and materials science. I have a Ph.D. in quantum chemistry from the Max Planck Institute for Solid State Research in Stuttgart, Germany, under the joint supervision of Prof. Ali Alavi and Prof. Andreas Grüneis. I worked as a part-time external science consultant for ByteDance in their pursuit of solving quantum chemical problems using machine learning. Furthermore, I did a postdoc at California Institute of Technology with Prof. Garnet Chan. During my past experience, I have contributed to VASP, PySCF, as well as coded my own package PyMES. Currently, I am a postdoctoral research associate at Yale University with Prof. Tianyu Zhu.

selected publications

  1. Energy-Filtered Excited States and Real-Time Dynamics Served in a Contour Integral
    Ke Liao
    Sep 2024
  2. Towards Efficient and Accurate Ab Initio Solutions to Periodic Systems via Transcorrelation and Coupled Cluster Theory
    Ke Liao, Thomas Schraivogel, Hongjun Luo, and 2 more authors
    Phys. Rev. Research, Jul 2021
  3. Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules
    Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, and 4 more authors
    J. Chem. Theory Comput., Mar 2023
  4. Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
    Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, and 2 more authors
    Phys. Rev. X., May 2018
  5. Communication: Finite Size Correction in Periodic Coupled Cluster Theory Calculations of Solids
    Ke Liao, and Andreas Grüneis
    J. Chem. Phys., Oct 2016
  6. A Comparative Study Using State-of-the-Art Electronic Structure Theories on Solid Hydrogen Phases under High Pressures
    Ke Liao, Xin-Zheng Li, Ali Alavi, and 1 more author
    npj Comput. Mater., Dec 2019
  7. Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
    Ke Liao, Lexin Ding, and Christian Schilling
    Feb 2024