Computational procedure to an accurate DFT simulation to solid state systems

The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that t...

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Principais autores: Gomes, Eduardo O., Fabris, Guilherme da Silva Lopes, Ferrer, Mateus M., Motta, Fabiana Villela da, Delmonte, Maurício Roberto Bomio, Andres, Juan, Silva, Elson Longo da, Sambrano, Júlio Ricardo
Formato: article
Idioma:English
Publicado em: Elsevier
Assuntos:
Quantum computation methodology
DFT
Basis set optimization
BaMoO4
Endereço do item:https://repositorio.ufrn.br/handle/123456789/43759
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spelling ri-123456789-437592024-03-19T04:04:38Z Computational procedure to an accurate DFT simulation to solid state systems Gomes, Eduardo O. Fabris, Guilherme da Silva Lopes Ferrer, Mateus M. Motta, Fabiana Villela da Delmonte, Maurício Roberto Bomio Andres, Juan Silva, Elson Longo da Sambrano, Júlio Ricardo Quantum computation methodology DFT Basis set optimization BaMoO4 The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new research 2029-12-30 2021-10-08T20:17:27Z 2019-12 article GOMES, Eduardo O.; FABRIS, Guilherme S.L.; FERRER, Mateus M.; MOTTA, Fabiana V.; BOMIO, Mauricio R.D.; ANDRES, Juan; LONGO, Elson; SAMBRANO, Julio R.. Computational procedure to an accurate DFT simulation to solid state systems. Computational Materials Science, [S.L.], v. 170, p. 109176, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0927025619304756?via%3Dihub. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1016/j.commatsci.2019.109176. 0927-0256 https://repositorio.ufrn.br/handle/123456789/43759 10.1016/j.commatsci.2019.109176 en Elsevier
institution Repositório Institucional
collection RI - UFRN
language English
topic Quantum computation methodology
DFT
Basis set optimization
BaMoO4
spellingShingle Quantum computation methodology
DFT
Basis set optimization
BaMoO4
Gomes, Eduardo O.
Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
Computational procedure to an accurate DFT simulation to solid state systems
description The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new research
format article
author Gomes, Eduardo O.
Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
author_facet Gomes, Eduardo O.
Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
author_sort Gomes, Eduardo O.
title Computational procedure to an accurate DFT simulation to solid state systems
title_short Computational procedure to an accurate DFT simulation to solid state systems
title_full Computational procedure to an accurate DFT simulation to solid state systems
title_fullStr Computational procedure to an accurate DFT simulation to solid state systems
title_full_unstemmed Computational procedure to an accurate DFT simulation to solid state systems
title_sort computational procedure to an accurate dft simulation to solid state systems
publisher Elsevier
publishDate 2021
url https://repositorio.ufrn.br/handle/123456789/43759
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