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Computational procedure to an accurate DFT simulation to solid state systems

  • Published:2019-12 Issue: Volume:170 Page:109176
  • ISSN:0927-0256
  • Container-title:Computational Materials Science
  • language:en
  • Short-container-title:Computational Materials Science

Author:

Gomes Eduardo O.,Fabris Guilherme S.L.,Ferrer Mateus M.,Motta Fabiana V.,Bomio Mauricio R.D.,Andres Juan,Longo Elson,Sambrano Julio R.

Funder

CNPq

CAPES

FAPESP

Generalitat Valencia for the Santiago Grisolia program

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference54 articles.

1. Reinventing chemistry;Whitesides;Angew. Chem. Int. Ed. Engl.,2015

2. Theoretical methods for calculations of optical phonons in BiOBr: analysis and correction of propagated errors;Ferrer;J. Raman Spectrosc.,2018

3. Computational predictions of energy materials using density functional theory;Jain;Nat. Rev. Mater.,2016

4. L’Etude Théorique des Systèmes Périodiques. I. La Méthode LCAOHCO;André;Int. J. Quantum Chem.,1967

5. L’Étude Théorique des Systèmes Périodiques. II. La Méthode LCAO · SCF · CO;André;Int. J. Quantum Chem.,2004
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