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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 39(21), p. 21932-21941, 2019

DOI: 10.1039/c9cp03618k

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

Journal article published in 2019 by Adam Payne ORCID, Guillermo Avedaño-Franco, Xu He, n̆derlineXu He, Eric Bousquet ORCID, Aldo H. Romero
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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 HubbardUand to identify the ground state occupations in strongly correlated materials.