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Article Dans Une Revue Physical Review Letters Année : 2006

Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy

Résumé

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.

Dates et versions

hal-00119222 , version 1 (08-12-2006)

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Brent Walker, Marco Saitta, Ralph Gebauer, Stefano Baroni. Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy. Physical Review Letters, 2006, 96, pp.113001. ⟨10.1103/PhysRevLett.96.113001⟩. ⟨hal-00119222⟩
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