most citedTowards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

1 citations · 1 across the 1 of their papers we have counts for

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2 papers

physics.chem-ph2025

Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods

Kushantha P. K. Withanage, Jesús Pedroza-Montero, M. F. Islam +2

We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calcul…

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…