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

Tomomi Shimazaki, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)316-321
Number of pages6
JournalChemical Physics Letters
Volume503
Issue number4-6
DOIs
Publication statusPublished - 2011 Feb 17

ASJC Scopus subject areas

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

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