The analytical energy gradient scheme in the Gaussian based Hartree-Fock and density functional theory for two-dimensional systems using the fast multipole method

Motoi Tobita, So Hirata, Rodney J. Bartlett

Research output: Contribution to journalArticlepeer-review

Abstract

A formalism for the analytical total energy gradient for Gaussian basis set Hartree-Fock and DFT for periodic systems, with particular emphasis on the applications to two-dimensional systems is given. As such, the formulas include energy gradients with respect to both atomic positions and lattice parameters and the contributions thereof from both short- and long-range Coulomb interaction. The analytical gradients of the total energy are implemented into a program applicable to general 1D and 2D systems with periodic symmetry.

Original languageEnglish (US)
Pages (from-to)5776-5792
Number of pages17
JournalJournal of Chemical Physics
Volume118
Issue number13
DOIs
StatePublished - Apr 1 2003
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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