18 citations · 54 across the 14 of their papers we have counts for
4 papers · 1 filter
Intrinsic Wannier Functions for Hamiltonian downfolding
Shuoxue Li, Garnet Kin-Lic Chan
Downfolding ab initio material band structure into a low-energy subspace spanned by orbitals of specified atomic character, a procedure known as Wannier downfolding, is a common ta…
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…
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
Rui Li, Xing Zhang, Qiming Sun +3
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density fu…
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…