Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed systems

Tomomi Shimazaki, Momoji Kubo

研究成果: Article査読

6 被引用数 (Scopus)

抄録

We have proposed the Gaussian and Fourier transform (GFT) method as an efficient calculation technique for the Hartree term under the periodic boundary condition (PBC), and discuss its analytical energy-gradient formalism in this Letter. We also discuss a Fourier transform technique to estimate the matrix element of the density functional theory (DFT) exchange correlation term. A first-principles molecular dynamics (MD) simulation of water at ambient conditions is executed using those methodologies.

本文言語English
ページ(範囲)316-321
ページ数6
ジャーナルChemical Physics Letters
503
4-6
DOI
出版ステータスPublished - 2011 2 17

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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