Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit T Gruber, K Liao, T Tsatsoulis, F Hummel, A Grüneis Physical Review X 8 (2), 2018 | 141 | 2018 |
Communication: Finite size correction in periodic coupled cluster theory calculations of solids K Liao, A Grüneis The Journal of Chemical Physics 145 (141102), 2016 | 68 | 2016 |
Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory K Liao, T Schraivogel, H Luo, D Kats, A Alavi Physical Review Research 3, 033072, 2021 | 33 | 2021 |
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ... The Journal of Chemical Physics 159 (23), 2023 | 31 | 2023 |
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures K Liao, XZ Li, A Alavi, A Grüneis npj Computational Materials 5, 110, 2019 | 23 | 2019 |
Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules K Liao, H Zhai, EMC Christlmaier, T Schraivogel, PL Ríos, D Kats, A Alavi Journal of Chemical Theory and Computation 19 (6), 1734-1743, 2023 | 16 | 2023 |
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method W Dobrautz, IO Sokolov, K Liao, PL Ríos, M Rahm, A Alavi, I Tavernelli Journal of Chemical Theory and Computation 20 (10), 4146–4160, 2024 | 6* | 2024 |
Structural and electronic properties of solid molecular hydrogen from many-electron theories K Liao, T Shen, XZ Li, A Alavi, A Grüneis Physical Review B 103 (5), 054111, 2021 | 6 | 2021 |
What can Quantum Information Theory Offer to Quantum Chemistry? D Aliverti-Piuri, K Chatterjee, L Ding, K Liao, J Liebert, C Schilling Faraday Discussions, 2024 | 3 | 2024 |
Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality K Liao, L Ding, C Schilling The Journal of Physical Chemistry Letters 15, 6782-6790, 2024 | 2* | 2024 |
Ab initio studies of solid phase diagrams with quantum chemical theories K Liao | | 2021 |