8 citations · 12 across the 8 of their papers we have counts for
4 papers · 1 filter
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…