All-electron time-dependent density functional theory with finite elements: Time-propagation approach

Lauri Lehtovaara; V. Havu; M. Puska

doi:10.1063/1.3651239

All-electron time-dependent density functional theory with finite elements: Time-propagation approach

Lauri Lehtovaara, V. Havu, M. Puska

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

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Abstract

We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.

Original language	English
Article number	154104
Pages (from-to)	1-8
Number of pages	8
Journal	Journal of Chemical Physics
Volume	135
Issue number	15
DOIs	https://doi.org/10.1063/1.3651239
Publication status	Published - 2011
MoE publication type	A1 Journal article-refereed

Keywords

core levels
density functional theory
finite element analysis
valence bands

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10.1063/1.3651239

1.3651239Final published version, 948 KB

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abstract = "We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.",

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AB - We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.

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KW - finite element analysis

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KW - core levels

KW - density functional theory

KW - finite element analysis

KW - valence bands

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