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physics.chem-ph2019★ 1 cited
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
K. A. Jackson, J. E. Peralta, R. P. Joshi +4
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the pr…
physics.chem-ph2017
Local Noncollinear Spin Analysis
Bayileyegn A. Abate, Rajendra P. Joshi, Juan E. Peralta
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin…