Chenghan Li

8PUBLICATIONS
14CO-AUTHORS
Theoretical quantum chemistryStatistical mechanics in chemistryMathematical aspects of general relativityStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterQuantum optics and quantum optomechanics
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Publications (8)

|Feb 05, 2026
Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians.

Chenghan Li, Garnet Kin-Lic Chan

|Jun 20, 2025
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation.

Chenghan Li, Xing Zhang, Garnet Kin-Lic Chan

|Jan 15, 2025
Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis.

Chenghan Li, Garnet Kin-Lic Chan

|Jul 01, 2024
Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics.

Xing Zhang, Chenghan Li, Hong-Zhou Ye

|Apr 08, 2023
Multi-site reaction dynamics through multi-fragment density matrix embedding.

Chenghan Li, Junjie Yang, Xing Zhang

|Mar 07, 2022
Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn84} Torus.

Dian-Teng Chen, Phillip Helms, Ashlyn R Hale

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Frequent Collaborators

5 joint publications

Garnet Kin-Lic Chan

3 joint publications

Xing Zhang

2 joint publications

Gregory A Voth

1 joint publications

Yu Liu