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Ke Liao
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Year
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
1322018
Communication: Finite size correction in periodic coupled cluster theory calculations of solids
K Liao, A Grüneis
The Journal of Chemical Physics 145 (141102), 2016
652016
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
252021
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
212019
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
172023
Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules
K Liao, H Zhai, EM Christlmaier, T Schraivogel, PL Ríos, D Kats, A Alavi
Journal of Chemical Theory and Computation 19 (6), 1734-1743, 2023
102023
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
52021
Ab initio transcorrelated method enabling accurate quantum chemistry on near-term quantum hardware
W Dobrautz, IO Sokolov, K Liao, PL Ríos, M Rahm, A Alavi, I Tavernelli
arXiv preprint arXiv:2303.02007, 2023
32023
Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
K Liao, L Ding, C Schilling
arXiv preprint arXiv:2402.16841, 2024
12024
What Can Quantum Information Theory Offer to Quantum Chemistry?
D Aliverti-Piuri, K Chatterjee, L Ding, K Liao, J Liebert, C Schilling
arXiv preprint arXiv:2403.08045, 2024
2024
Ab initio studies of solid phase diagrams with quantum chemical theories
K Liao
2021
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Articles 1–11