1.2k citations · 2.2k across the 25 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2021
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
physics.chem-ph2020★ 1.2k cited
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…