390 citations · 888 across the 21 of their papers we have counts for
5 papers · 1 filter
Efficient evaluation of two-center Gaussian integrals in periodic systems
Sandeep Sharma, Gregory Beylkin
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, wh…
Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) met…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Efficient multireference perturbation theory without high-order reduced density matrices
Nick S. Blunt, Ankit Mahajan, Sandeep Sharma
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matri…
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…