4 papers · 1 filter
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…
Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem
Reza Hemmati, Mohammad Mostafanejad, J. V. Ortiz
We investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration inter…
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…
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…