Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
| Autor: | Silvana Botti, Claudio Attaccalite, Miguel A. L. Marques, David Kammerlander, Andrea Marini |
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| Přispěvatelé: | Laboratoire de Physique de la Matière Condensée et Nanostructures (LPMCN), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), European Theoretical Spectroscopy Facility (ETSF), European Theoretical Spectroscopy Facility, Dipartimento di Fisica, Università degli Studi di Roma Tor Vergata [Roma], Ikerbasque - Basque Foundation for Science, Nano-Bio Spectroscopy Group, Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] (UPV/EHU), Théorie de la Matière Condensée (NEEL - TMC), Institut Néel (NEEL), Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS), pole Smingue, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), IKERBASQUE, Basque Foundation for Science, Théorie de la Matière Condensée (TMC), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF) |
| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: |
Condensed Matter - Materials Science
Bethe–Salpeter equation Computer science Grid method multiplication Complex system Order (ring theory) Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Spectral line Electronic Optical and Magnetic Materials Condensed Matter - Other Condensed Matter Quantum mechanics 0103 physical sciences [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Applied mathematics 010306 general physics 0210 nano-technology Electronic band structure Interpolation Other Condensed Matter (cond-mat.other) |
| Zdroj: | Physical Review B: Condensed Matter and Materials Physics (1998-2015) Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86 (12), pp.125203. ⟨10.1103/PhysRevB.86.125203⟩ Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2012, 86 (12), pp.125203. ⟨10.1103/PhysRevB.86.125203⟩ Physical review. B, Condensed matter and materials physics 86 (2012): 125203. doi:10.1103/PhysRevB.86.125203 info:cnr-pdr/source/autori:David Kammerlander, Silvana Botti, Miguel A. L Marques, Andrea Marini, Claudio Attaccalite/titolo:Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation/doi:10.1103%2FPhysRevB.86.125203/rivista:Physical review. B, Condensed matter and materials physics/anno:2012/pagina_da:125203/pagina_a:/intervallo_pagine:125203/volume:86 |
| ISSN: | 1098-0121 1550-235X |
| Popis: | 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. 5 pages, 3 figures. Accepted for Phys. Rev. B |
| Databáze: | OpenAIRE |
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