Energy density analysis with Kohn-Sham orbitals

Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

110 被引用数 (Scopus)

抄録

We have proposed a new technique analyzing the results of the density functional theory calculations in the Kohn-Sham (KS) approach. It is named the energy density analysis (EDA), which partitions the total energy of the molecular system into atomic energies. The EDA involves two partition schemes. One is for the exchange-correlation energy computed by the numerical quadrature method with the grid points. The other is for the kinetic, nuclear attraction, Coulomb, and exact exchange energies computed by the analytical integration with the KS orbitals. Numerical applications of the EDA to H2O molecule confirm its reliability and usefulness.

本文言語English
ページ(範囲)73-79
ページ数7
ジャーナルChemical Physics Letters
363
1-2
DOI
出版ステータスPublished - 2002 9月 2

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

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