Abstract
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.
Original language | English |
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Journal | Journal of Chemical Physics |
Volume | 128 |
Issue number | 24 |
Pages (from-to) | 244101 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 2008 |
Bibliographical note
Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.Keywords
- EXCHANGE
- CLUSTERS
- APPROXIMATION
- ATOMS
- SPECTRA
- RESPONSE THEORY
- ELECTRONIC EXCITATIONS
- EQUATIONS
- REAL-TIME