18 citations · 54 across the 14 of their papers we have counts for
6 papers · 1 filter
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…
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…
Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
Rui Li, Qiming Sun, Xing Zhang +1
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electro…
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…