A density functional study for hydrogen bond energy by employing real space grids

Hideaki Takahashi, Takumi Hori, Tadafumi Wakabayashi, Tomoshige Nitta

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

In order to examine the efficiency of a nobel real space grid method for density functional theory (DFT) calculations, the hydrogen bond energy of the water dimer was computed. It was demonstrated that the real space grid augmented by double grid near the atomic core can yield a realistic hydrogen bond energy curve of the water dimer.

Original languageEnglish
Pages (from-to)222-223
Number of pages2
JournalChemistry Letters
Issue number3
DOIs
Publication statusPublished - 2000 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)

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