Localized basis set optimization

Keivan Esfarjani, Amir A. Farajian, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A method is proposed to improve the accuracy of ab initio calculations using localized orbitals as basis. In this method, in addition to optimizing the coefficients of the basis functions which define the eigenstates, orbitals are also optimized variationally. It can be applied in both density functional and Hartree-Fock schemes. It is found that by using this simple method, where the orbitals themselves become dependent upon the structure of the system, the total energy, bond lengths and vibrational frequencies can be improved even with a minimal basis set.

Original languageEnglish
Pages (from-to)351-356
Number of pages6
JournalComputational Materials Science
Volume15
Issue number3
DOIs
Publication statusPublished - 1999 Aug

Keywords

  • Ab initio
  • Basis optimization
  • Electronic structure
  • LCAO
  • Localized orbital
  • Variational method

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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  • Cite this

    Esfarjani, K., Farajian, A. A., & Kawazoe, Y. (1999). Localized basis set optimization. Computational Materials Science, 15(3), 351-356. https://doi.org/10.1016/s0927-0256(99)00026-9