Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm-Reference-Cited by-同舟云学术

Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm

Published:2019 Issue:39 Volume:21 Page:21932-21941
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Payne Adam¹²³^ORCID,Avedaño-Franco Guillermo¹²³,He Xu⁴⁵⁶⁷⁸,Bousquet Eric⁴⁵⁶⁷⁸,Romero Aldo H.¹²³

Affiliation:

1. West Virginia University

2. Morgantown

3. USA

4. Physique Théorique des Matériaux

5. Q-MAT

6. CESAM

7. Université de Liége

8. B-4000 Sart Tilman

Abstract

We present the use and implementation of the firefly algorithm to scan the multiple metastable minima of orbital occupations in density functional theory plus Hubbard U and to identify the ground state occupations in strongly correlated materials.

Funder

U.S. Department of Energy

Fonds De La Recherche Scientifique - FNRS

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03618K

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