Time-dependent density-functional theory in the projector augmented-wave method

被引：186

作者：

Walter, Michael ^{[1
]}

Hakkinen, Hannu ^{[1
,2
]}

Lehtovaara, Lauri ^{[3
]}

Puska, Martti ^{[3
]}

Enkovaara, Jussi ^{[4
]}

Rostgaard, Carsten ^{[5
]}

Mortensen, Jens Jorgen ^{[5
]}

机构：

[1] Univ Jyvaskyla, Nanosci Ctr, Dept Phys, FIN-40014 Jyvaskyla, Finland

[2] Univ Jyvaskyla, Nanosci Ctr, Dept Chem, FIN-40014 Jyvaskyla, Finland

[3] Aalto Univ, Dept Engn Phys, FIN-02015 Helsinki, Finland

[4] CSC Sci Comp Ltd, FI-02101 Espoo, Finland

[5] Tech Univ Denmark, Dept Phys, CAMd, DK-2800 Lyngby, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 24期

基金：

芬兰科学院;

关键词：

D O I：

10.1063/1.2943138

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born-Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method. (C) 2008 American Institute of Physics.

引用

页数：10

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