302 citations · 1.9k across the 50 of their papers we have counts for
50 papers
Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
M. F. Islam, Kushantha P. K. Withanage, C. M. Canali +1
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum informati…
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…
Electric control of spin states in frustrated triangular molecular magnets
J. F. Nossa, M. F. Islam, Mark R. Pederson +1
Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directl…
Self-Interaction Correction in Water-Ion Clusters
Kamal Wagle, Biswajit Santra, Puskar Bhattarai +4
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-Löwdin orbital self-interaction c…
A Multiferroic Molecular Magnetic Qubit
Alexander I Johnson, M. Fhokrul Islam, Carlo M. Canali +1
The chiral molecular cation, with C symmetry, is composed of three six-fold coordinated spin-carrying Fe cations that form a perfect equ…
Full self-consistency in Fermi-orbital self-interaction correction
Zeng-hui Yang, Mark R. Pederson, John P. Perdew
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham o…