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

Abstract

Here, we present the use and implementation of the firefly algorithm to help in scanning the multiple metastable minima of orbital occupations in density functional theory (DFT) plus Hubbard U correction and to identify the ground state occupations in strongly correlated materials. We show the application of this implementation with the Abinit code on KCoF3 and UO2 crystals, which are typical d and f electron systems with numerous occupation minima. We demonstrate the validity and performance of the method by comparing with previous methodologies. The method is general and can be applied to any code using constrained occupation matrices.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [1]
+ Show Author Affiliations
  1. West Virginia Univ., Morgantown, WV (United States)
  2. Univ. of Liege, (Belgium)
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Federation Wallonie-Bruxelles
OSTI Identifier:
1593993
Alternate Identifier(s):
OSTI ID: 1566252
Grant/Contract Number:  
SC0016176; ACI-1053575; 2.5020.1; 1117545; 1726534
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 21; Journal Issue: 39; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; strongly correlated systems; electronic-structure; kcof3; excitations; spectra

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 States: N. p., 2019. Web. doi:10.1039/c9cp03618k.
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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 States. https://doi.org/10.1039/c9cp03618k
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Payne, Adam, Avedaño-Franco, Guillermo, He, Xu, Bousquet, Eric, and Romero, Aldo H. Tue . "Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm". United States. https://doi.org/10.1039/c9cp03618k. https://www.osti.gov/servlets/purl/1593993.
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@article{osti_1593993,
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 = {Here, we present the use and implementation of the firefly algorithm to help in scanning the multiple metastable minima of orbital occupations in density functional theory (DFT) plus Hubbard U correction and to identify the ground state occupations in strongly correlated materials. We show the application of this implementation with the Abinit code on KCoF3 and UO2 crystals, which are typical d and f electron systems with numerous occupation minima. We demonstrate the validity and performance of the method by comparing with previous methodologies. The method is general and can be applied to any code using constrained occupation matrices.},
doi = {10.1039/c9cp03618k},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 39,
volume = 21,
place = {United States},
year = {Tue Sep 17 00:00:00 EDT 2019},
month = {Tue Sep 17 00:00:00 EDT 2019}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1039/c9cp03618k
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Figures / Tables:

Table 1 Table 1 : Structural information for KCoF3. Coordinates for each atom are in reduced coordinates.
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    Figures / Tables found in this record:

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    Fig. 4 (p. 7)figure
    Fig. 5 (p. 7)figure
    Table 3 (p. 7)table
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