Efficient real-space solution of the Kohn-Sham equations with multiscale techniques

Jian Wang; Thomas L. Beck

doi:10.1063/1.481543

Efficient real-space solution of the Kohn-Sham equations with multiscale techniques

Jian Wang, Thomas L. Beck

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

33 Scopus citations

Abstract

A high-order multigrid algorithm was developed to solve the self-consistent Kohn-Sham equations. The resulting algorithm utilizes the nonlinear full approximation scheme (FAS), full multigrid (FMG) eigenvalue technique, and new methods for the self-consistency portion of the problem.

Original language	English
Pages (from-to)	9223-9228
Number of pages	6
Journal	Journal of Chemical Physics
Volume	112
Issue number	21
DOIs	https://doi.org/10.1063/1.481543
State	Published - 2000
Externally published	Yes

Funding

Funders	Funder number
Directorate for Mathematical and Physical Sciences	9632309

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10.1063/1.481543

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title = "Efficient real-space solution of the Kohn-Sham equations with multiscale techniques",

abstract = "A high-order multigrid algorithm was developed to solve the self-consistent Kohn-Sham equations. The resulting algorithm utilizes the nonlinear full approximation scheme (FAS), full multigrid (FMG) eigenvalue technique, and new methods for the self-consistency portion of the problem.",

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AB - A high-order multigrid algorithm was developed to solve the self-consistent Kohn-Sham equations. The resulting algorithm utilizes the nonlinear full approximation scheme (FAS), full multigrid (FMG) eigenvalue technique, and new methods for the self-consistency portion of the problem.

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M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

ER -

Efficient real-space solution of the Kohn-Sham equations with multiscale techniques

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