A fourth-order real-space algorithm for solving local Schrödinger equations

J. Auer; E. Krotscheck; Siu A. Chin

doi:10.1063/1.1404142

A fourth-order real-space algorithm for solving local Schrödinger equations

J. Auer
, E. Krotscheck
, Siu A. Chin

Physics

University at Buffalo

Johannes Kepler University Linz
Texas A&M University

Research output: Contribution to journal › Article › peer-review

58 Scopus citations

Abstract

An imaginary-time-step method for solving the local, three-dimensional Schrödinger equation by use of fourth-order factorizations of the evolution operator is presented. It is demonstrated that fourth-order factorizations improve the convergence of the basic algorithm by typically a factor of 100 or more.

Original language	English
Pages (from-to)	6841-6846
Number of pages	6
Journal	Journal of Chemical Physics
Volume	115
Issue number	15
DOIs	https://doi.org/10.1063/1.1404142
State	Published - Oct 15 2001

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10.1063/1.1404142

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title = "A fourth-order real-space algorithm for solving local Schr{\"o}dinger equations",

abstract = "An imaginary-time-step method for solving the local, three-dimensional Schr{\"o}dinger equation by use of fourth-order factorizations of the evolution operator is presented. It is demonstrated that fourth-order factorizations improve the convergence of the basic algorithm by typically a factor of 100 or more.",

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year = "2001",

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AU - Chin, Siu A.

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N2 - An imaginary-time-step method for solving the local, three-dimensional Schrödinger equation by use of fourth-order factorizations of the evolution operator is presented. It is demonstrated that fourth-order factorizations improve the convergence of the basic algorithm by typically a factor of 100 or more.

AB - An imaginary-time-step method for solving the local, three-dimensional Schrödinger equation by use of fourth-order factorizations of the evolution operator is presented. It is demonstrated that fourth-order factorizations improve the convergence of the basic algorithm by typically a factor of 100 or more.

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U2 - 10.1063/1.1404142

DO - 10.1063/1.1404142

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

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A fourth-order real-space algorithm for solving local Schrödinger equations

Abstract

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