Literature DB >> 19475162

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

Stephan Sagmeister1, Claudia Ambrosch-Draxl.   

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.

Year:  2009        PMID: 19475162     DOI: 10.1039/b903676h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

1.  Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition.

Authors:  Sean R Shieh; Ignace Jarrige; Min Wu; Nozomu Hiraoka; John S Tse; Zhongying Mi; Linada Kaci; Jian-Zhong Jiang; Yong Q Cai
Journal:  Proc Natl Acad Sci U S A       Date:  2013-10-28       Impact factor: 11.205

2.  The GW/BSE Method in Magnetic Fields.

Authors:  Christof Holzer; Ansgar Pausch; Wim Klopper
Journal:  Front Chem       Date:  2021-11-25       Impact factor: 5.221

3.  Table-top extreme ultraviolet second harmonic generation.

Authors:  Tobias Helk; Emma Berger; Sasawat Jamnuch; Lars Hoffmann; Adeline Kabacinski; Julien Gautier; Fabien Tissandier; Jean-Philipe Goddet; Hung-Tzu Chang; Juwon Oh; C Das Pemmaraju; Tod A Pascal; Stephane Sebban; Christian Spielmann; Michael Zuerch
Journal:  Sci Adv       Date:  2021-05-19       Impact factor: 14.136

4.  Structure and properties of dense silica glass.

Authors:  Min Wu; Yunfeng Liang; Jian-Zhong Jiang; John S Tse
Journal:  Sci Rep       Date:  2012-05-08       Impact factor: 4.379

  4 in total

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