A local interpolation scheme using no derivatives in quantum-chemical calculations

Toshimasa Ishida*, George C. Schatz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

A scheme using interpolant moving least squares (IMLS) combined with Shepard interpolation is proposed to describe potential energy surfaces (PES). This scheme does not require any derivatives in quantum-chemical calculations to construct a PES, in contrast to previously developed schemes based on Shepard interpolation alone. In addition, the scheme retains the advantages of local interpolation schemes. Application is made to an analytical surface for the H3 system.

Original languageEnglish (US)
Pages (from-to)369-375
Number of pages7
JournalChemical Physics Letters
Volume314
Issue number3-4
DOIs
StatePublished - Dec 3 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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