Combined diffusion quantum Monte Carlo-vibrational self-consistent field (DQMC-VSCF) method for excited vibrational states of large polyatomic systems

Sharon Broude, Joon O. Jung, R. B. Gerber*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Diffusion quantum Monte Carlo (DQMC) is a powerful method for calculating the vibrational ground state of large systems but is inapplicable in general for excited states. We propose a general method for excited states, based on combining DQMC with the approximate vibrational self-consistent field (VSCF) approach; the latter is used to obtain the nodes of the excited state wavefunctions. The combined DQMC-VSCF is approximate but found high accuracy in test calculations of Ar3. DQMC-VSCF is also applied to collective mode excitations of Ar13. The method provides full spectroscopic assignment for the computed excited states through VSCF.

Original languageEnglish
Pages (from-to)437-442
Number of pages6
JournalChemical Physics Letters
Volume299
Issue number5
DOIs
StatePublished - 16 Jan 1999

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