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 |
| 巻 | 503 |
| 号 | 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