Hermiticity of the Hamiltonian matrix in a discrete variable representation

Inbal Tuvi, Y. B. Band

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Application of a discrete variable representation (DVR) to Hamiltonians derived in a nonadiabatic basis or Hamiltonians obtained by making a nonlinear dependent-coordinate transformation, leads to a Hamiltonian matrix which (a) cannot be evaluated without explicitly performing summations, or (b) is not Hermitian. We develop a prescription to avoid these difficulties. Specific examples involving Fourier grid Hamiltonian DVRs are presented.

Original languageEnglish
Pages (from-to)9079-9084
Number of pages6
JournalJournal of Chemical Physics
Volume107
Issue number21
DOIs
StatePublished - 1 Dec 1997

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