8 citations · 12 across the 8 of their papers we have counts for
9 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Classical computational simulation of the FeMo-cofactor model to chemical accuracy and its implications
Huanchen Zhai, Chenghan Li, Xing Zhang +3
We use classical computational methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo-cofactor of nitrogenase which is widely studied as a target o…
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…
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…
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…
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
Chenghan Li, Xing Zhang, Garnet Kin-Lic Chan
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible wi…
Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
Chenghan Li, Garnet Kin-Lic Chan
We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation…
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
Xing Zhang, Chenghan Li, Hong-Zhou Ye +2
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD…
Image Super-resolution Inspired Electron Density Prediction
Chenghan Li, Or Sharir, Shunyue Yuan +1
Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude an…