525 citations
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Showing 2019 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2019★ 75 cited
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…
cond-mat.mtrl-sci2019★ 13 cited
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…
cond-mat.mtrl-sci2019★ 202 cited
Machine Learning the Voltage of Electrode Materials in Metal-ion Batteries
Rajendra P. Joshi, Jesse Eickholt, Liling Li +3
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the di…