117 citations · 245 across the 9 of their papers we have counts for
9 papers
Tunable magnetism and electron correlation in Titanium-based Kagome metals RETi3Bi4 (RE = Yb, Pr, and Nd) by rare-earth engineering
Long Chen, Ying Zhou, He Zhang +10
Rare-earth engineering is an effective way to introduce and tune the magnetism in topological Kagome magnets, which has been acting as a fertile platform to investigate the quantum…
Structure, physical properties, and magnetically tunable topological phases in topological semimetal EuCuBi
Xuhui Wang, Boxuan Li, Liqin Zhou +7
A single material achieving multiple topological phases can provide potential application for topological spintronics, whereas the candidate materials are very limited. Here, we re…
Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
Werner Dobrautz, Igor O. Sokolov, Ke Liao +4
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limita…
Physical properties, electronic structure, and strain-tuned monolayer of the weak topological insulator RbTi3Bi5 with Kagome lattice
Ying Zhou, Long Chen, Xuecong Ji +6
Kagome metals AV3Sb5 (A = K, Rb, and Cs) with a V-Kagome lattice acting as a fertile platform to investigate geometric frustration, electron correlation, superconductivity, and non…
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier +4
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonian…
Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
Ke Liao, Thomas Schraivogel, Hongjun Luo +2
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis se…
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Ke Liao, Tong Shen, Xin-Zheng Li +2
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The at…
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 +1
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planeta…
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Thomas Gruber, Ke Liao, Theodoros Tsatsoulis +2
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with exper…