Multigrid methods in density functional theory

Thomas L. Beck; Karthik A. Iyer; Michael P. Merrick

doi:10.1002/(SICI)1097-461X(1997)61:2<341::AID-QUA17>3.0.CO;2-E

Multigrid methods in density functional theory

Thomas L. Beck, Karthik A. Iyer, Michael P. Merrick

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

19 Scopus citations

Abstract

A multigrid method for real-space solution of the Kohn-Sham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitale are localized. Here, we describe details of our multigrid method, present preliminary many-electron numerical results illustrating the efficiency of the solver, and discuss its strengths and limitations.

Original language	English
Pages (from-to)	341-348
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	61
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)61:2<341::AID-QUA17>3.0.CO;2-E
State	Published - 1997
Externally published	Yes

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10.1002/(SICI)1097-461X(1997)61:2<341::AID-QUA17>3.0.CO;2-E

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AU - Iyer, Karthik A.

AU - Merrick, Michael P.

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AB - A multigrid method for real-space solution of the Kohn-Sham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitale are localized. Here, we describe details of our multigrid method, present preliminary many-electron numerical results illustrating the efficiency of the solver, and discuss its strengths and limitations.

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Multigrid methods in density functional theory

Abstract

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