most citedIntroducing GPU-acceleration into the Python-based Simulations of Chemistry Framework

4 citations · 4 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2026

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…

physics.comp-ph2024★ 4 cited

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…