1.2k citations · 1.4k across the 10 of their papers we have counts for
11 papers
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…
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…
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…
Fermionic reduced density low-rank matrix completion, noise filtering, and measurement reduction in quantum simulations
Linqing Peng, Xing Zhang, Garnet Kin-Lic Chan
Fermionic reduced density matrices summarize the key observables in fermionic systems. In electronic systems, the two-particle reduced density matrix (2-RDM) is sufficient to deter…
Ab initio quantum many-body description of superconducting trends in the cuprates
Zhi-Hao Cui, Junjie Yang, Johannes Tölle +9
Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of se…
Multi-site Reaction Dynamics Through Multi-fragment Density Matrix Embedding
Chenghan Li, Junjie Yang, Xing Zhang +1
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure…
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
Xing Zhang, Garnet Kin-Lic Chan
We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demo…
Systematic electronic structure in the cuprate parent state from quantum many-body simulations
Zhi-Hao Cui, Huanchen Zhai, Xing Zhang +1
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the…
Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, Xing Zhang +1
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum m…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…