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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…
physics.chem-ph2016★ 12 cited
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Wirawan Purwanto, Shiwei Zhang, Henry Krakauer
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron cor…