New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

Hiromi Nakai*, Masato Kobayashi

*この研究の対応する著者

研究成果: Article査読

10 被引用数 (Scopus)

抄録

We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.

本文言語English
ページ(範囲)50-54
ページ数5
ジャーナルChemical Physics Letters
388
1-3
DOI
出版ステータスPublished - 2004 4 11

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル