A direct relaxation method for calculating eigenfunctions and eigenvalues of the schrödinger equation on a grid

R. Kosloff*, H. Tal-Ezer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

669 Scopus citations

Abstract

Eigenfunctions and eigenvalues of the Schrodinger equation are determined by propagating the Schrodinger equation in imaginary time. The method is based on representing the Hamiltonian operation on a grid. The kinetic energy is calculated by the Fourier method. The propagation operator is expanded in a Chebychev series. Excited states are obtained by filtering out the lower states. Comparative examples include: eigenfunctions and eigenvalues of the Morse oscillator, the Hénon-Heiles system and weakly bound states of He on a Pt surface.

Original languageEnglish
Pages (from-to)223-230
Number of pages8
JournalChemical Physics Letters
Volume127
Issue number3
DOIs
StatePublished - 13 Jun 1986

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