Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

Shi Ying Lin, Peiyu Zhang, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

A hybrid many-body-expansion/Shepard-interpolation method for constructing globally accurate potential energy surfaces (PESs) is presented. Incorporation of the many-body expansion strategy into the conventional Shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. A total of 30 "ab initio" points (taking LSTH PES as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate H3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.

Original languageEnglish (US)
Pages (from-to)393-397
Number of pages5
JournalChemical Physics Letters
Volume556
DOIs
StatePublished - Jan 29 2013

ASJC Scopus subject areas

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

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