8 citations · 12 across the 8 of their papers we have counts for
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physics.chem-ph2025
Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians
Chenghan Li, Garnet Kin-Lic Chan
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine…
physics.chem-ph2025
Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
Linqing Peng, Shuanglong Liu, Xing Zhang +4
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is…
cond-mat.str-el2025★ 1 cited
Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
Shuoxue Li, Chenghan Li, Huanchen Zhai +1
Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is…