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

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.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [1]
  1. West Virginia University, Morgantown, USA
  2. Physique Théorique des Matériaux, Q-MAT, CESAM, Université de Liége, B-4000 Sart Tilman
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1566252
Grant/Contract Number:  
SC0016176
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 39; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, and Romero, Aldo H. Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm. United Kingdom: N. p., 2019. Web. https://doi.org/10.1039/C9CP03618K.
Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, & Romero, Aldo H. Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm. United Kingdom. https://doi.org/10.1039/C9CP03618K
Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, and Romero, Aldo H. Wed . "Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm". United Kingdom. https://doi.org/10.1039/C9CP03618K.
@article{osti_1566252,
title = {Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm},
author = {Payne, Adam and Avedaño-Franco, Guillermo and He, Xu and Bousquet, Eric and Romero, Aldo H.},
abstractNote = {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.},
doi = {10.1039/C9CP03618K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 39,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C9CP03618K

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