552 citations · 1.7k across the 16 of their papers we have counts for
16 papers
Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory
Annabelle Oz, Abraham Nitzan, Oded Hod +1
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approac…
Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal Complexes
Henry C. Fitzhugh, James W. Furness, Mark R. Pederson +2
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any pr…
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang +4
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self…
A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation
Puskar Bhattarai, Kamal Wagle, Chandra Shahi +7
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energ…
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz +5
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approxima…
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…