2 papers
physics.chem-ph2019
Global hybrid multiconfiguration pair-density functional theory
Mohammad Mostafanejad, Marcus Dante Liebenthal, A. Eugene DePrince
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear…
physics.chem-ph2018
Combining pair-density functional theory and variational two-electron reduced-density matrix methods
Mohammad Mostafanejad, A. Eugene DePrince
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-densi…