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

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...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 128; no. 24; p. 244101
Main Authors Walter, Michael, Häkkinen, Hannu, Lehtovaara, Lauri, Puska, Martti, Enkovaara, Jussi, Rostgaard, Carsten, Mortensen, Jens Jorgen
Format Journal Article
LanguageEnglish
Published United States 28.06.2008
Online AccessGet more information

Cover

More Information
Summary: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.
ISSN:1089-7690
DOI:10.1063/1.2943138