102 citations · 110 across the 4 of their papers we have counts for
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Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
Zhichen Pu, Qiming Sun
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can va…
Efficient Hartree-Fock Exchange Algorithm with Coulomb Range Separation and Long-Range Density Fitting
Qiming Sun
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range…
Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
Qiming Sun
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational co…
Gaussian and plane-wave mixed density fitting for periodic systems
Qiming Sun, Timothy C. Berkelbach, James D. McClain +1
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We…