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:
-
- West Virginia University, Morgantown, USA
- 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
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP 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. doi: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},
number = 39,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {10}
}
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https://doi.org/10.1039/C9CP03618K
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