Chenghan Li

9PUBLICATIONS
100CO-AUTHORS
Formal methods for softwareTheoretical quantum chemistryStatistical mechanics in chemistryMathematical aspects of general relativityStatistical mechanics, physical combinatorics and mathematical aspects of condensed matter
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Publications (9)

|Sep 10, 2026
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project.

|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

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Frequent Collaborators

6 joint publications

Garnet Kin-Lic Chan

4 joint publications

Xing Zhang

2 joint publications

Gregory A Voth

2 joint publications

Timothy C Berkelbach