Ke Liao

Profile

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 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 codes such as VASP, PySCF and CC4S, as well as coded my own package PyMES. I constantly learn from colleagues or teach and explore by myself new theories and methods that significantly go beyond my past education.

See below for my featured publications. For the full list of publications, please see my Google Scholar.

Publications

Energy-filtered excited states and real-time dynamics served in a contour integral

Ke Liao

arXiv:2409.07354

Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality

Ke Liao, Lexin Ding, Christian Schilling

The Journal of Physical Chemistry Letters 15, 26, 6782-6790 (2024)

Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules

Ke Liao, Huanchen Zhai, Evelin Martine Corvid Christlmaier, Thomas Schraivogel, Pablo López Ríos, Daniel Kats, Ali Alavi

Journal of Chemical Theory and Computation 19, 6, 1734-1743 (2023)

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Huanchen Zhai, Henrik R Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin Chan

The Journal of Chemical Physics 159, 23 (2023)

Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory

Ke Liao, Thomas Schraivogel, Hongjun Luo, Daniel Kats, Ali Alavi

Physical Review Research 3, 033072 (2021)

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, Felix Hummel, Andreas Grüneis

Physical Review X 8, 2 (2018)

Communication: Finite size correction in periodic coupled cluster theory calculations of solids

Ke Liao, Andreas Grüneis

The Journal of Chemical Physics 145, 141102 (2016)

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, Andreas Grüneis

npj Computational Materials 5, 110 (2019)