Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued fraction whose coefficients can be obtained from the nonsymmetric block-Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation of the full spectrum of a system with a computational workload only a few times larger than needed for static polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with calculation of the spectrum of benzene, and prospects for its application to the large-scale calculation of optical spectra are discussed.

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy / Walker, B.; Saitta, Antonino Marco; Gebauer, R.; Baroni, S.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 96:11(2006), pp. 1-4. [10.1103/PhysRevLett.96.113001]

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy

Saitta, Antonino Marco;Baroni, S.
2006-01-01

Abstract

Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued fraction whose coefficients can be obtained from the nonsymmetric block-Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation of the full spectrum of a system with a computational workload only a few times larger than needed for static polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with calculation of the spectrum of benzene, and prospects for its application to the large-scale calculation of optical spectra are discussed.
2006
96
11
1
4
113001
https://arxiv.org/abs/cond-mat/0508398
Walker, B.; Saitta, Antonino Marco; Gebauer, R.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13780
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