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Issue 22, 2009
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Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study

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Abstract

We perform first-principle calculations for the macroscopic dielectric function within an all-electron full-potential framework, i.e., the linearized augmented planewave (LAPW) method. To this extent we pursue two different routes, which are, on the one hand, many-body perturbation theory (MBPT) by solving the Bethe–Salpeter equation (BSE), and time-dependent density functional theory (TDDFT), on the other hand. The implementation into one program package, i.e., the EXC!TiNG code, allows a direct comparison of these approaches, in terms of accuracy as well as efficiency. We briefly review the theory, and describe in detail the quantities specific to the LAPW method. As an example we show the results for GaAs which is well-investigated in the literature, and hence serves as a stringent test case.

Graphical abstract: Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study

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Article information


Submitted
23 Feb 2009
Accepted
19 Mar 2009
First published
21 Apr 2009

Phys. Chem. Chem. Phys., 2009,11, 4451-4457
Article type
Paper

Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study

S. Sagmeister and C. Ambrosch-Draxl, Phys. Chem. Chem. Phys., 2009, 11, 4451
DOI: 10.1039/B903676H

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