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Journal Articles Journal of Chemical Physics Year : 2011

Design of effective kernels for spectroscopy and molecular transport: Time-dependent current–density-functional theory

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Abstract

Time-dependent current–density-functional theory (TDCDFT) provides an, in principle, exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of parameters met in experimental conditions has so far delayed its extensive use in inhomogeneous systems. On the other side, in many-body perturbation theory accurate approximations are available, but at a price of a higher computational cost. In the present work, the possibility of combining the advantages of both approaches is exploited. In this way, an exact equation for the exchange-correlation kernel of TDCDFT is obtained, which opens the way for a systematic improvement of the approximations adopted in practical applications. Finally, an approximate kernel for an efficient calculation of spectra of solids and molecular conductances is suggested and its validity is discussed.

Dates and versions

hal-00577065 , version 1 (16-03-2011)

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Matteo Gatti. Design of effective kernels for spectroscopy and molecular transport: Time-dependent current–density-functional theory. Journal of Chemical Physics, 2011, 134, pp.084102. ⟨10.1063/1.3558738⟩. ⟨hal-00577065⟩
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