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physics.comp-ph2019
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
Daniel S. Levine, Diptarka Hait, Norm M. Tubman +3
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be perfo…
physics.comp-ph2018
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…