http://www.cnr.it/ontology/cnr/individuo/prodotto/ID189794
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation (Articolo in rivista)
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- Label
- Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation (Articolo in rivista) (literal)
- Anno
- 2012-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1103/PhysRevB.86.125203 (literal)
- Alternative label
David Kammerlander, Silvana Botti, Miguel A. L Marques, Andrea Marini, Claudio Attaccalite (2012)
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
in Physical review. B, Condensed matter and materials physics; APS, American physical society, College Park, MD (Stati Uniti d'America)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- David Kammerlander, Silvana Botti, Miguel A. L Marques, Andrea Marini, Claudio Attaccalite (literal)
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Institut Néel, Université Joseph Fourier and CNRS, F-38042 Grenoble Cedex 9, France
Université de Lyon, F-69000 Lyon, France and LPMCN, CNRS UMR 5586, Université de Lyon 1, F-69622 Villeurbanne Cedex, France
Laboratoire des Solides Irradiés and ETSF, École Polytechnique, CEA-DSM, CNRS, F-91128 Palaiseau, France
Istituto di Struttura della Materia (ISM), Consiglio Nazionale delle Ricerche, Via Salaria Km 29.5, CP 10, I-00016 Monterotondo Stazione, Italy (literal)
- Titolo
- Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation (literal)
- Abstract
- The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high computational burden. One of the main bottlenecks is the large number of k points required to obtain converged spectra. In order to circumvent this problem we propose a strategy to solve the Bethe-Salpeter equation based on a double-grid technique coupled to a Wannier interpolation of the Kohn-Sham band structure. This strategy is then benchmarked for a particularly difficult case, the calculation of the absorption spectrum of GaAs, and for the well-studied case of Si. The considerable gains observed in these cases fully validate our approach, and open the way for the application of the Bethe-Salpeter equation to large and complex systems. (literal)
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