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arXiv · 1012.4502

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

Matteo Gatti
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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 (MBPT) 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 discussed.

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Matteo Gatti. 2010-12-20. Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory. https://doi.org/10.1063/1.3558738

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