Simple refinements of Brillouin zone integration

Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A...

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Autores principales: Bruno, J.A.O., Allan, N.L., Barron, T.H.K.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09538984_v12_n5_p549_Bruno
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_09538984_v12_n5_p549_Bruno2023-10-03T15:51:24Z Simple refinements of Brillouin zone integration Bruno, J.A.O. Allan, N.L. Barron, T.H.K. Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A model for orthorhombic polyethylene is used to show how convergence may be improved (1) at low temperatures by taking successively finer grids close to the origin of reciprocal space, and (2) at all temperatures by using a three-dimensional Simpson's rule. © 2000 IOP Publishing Ltd. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09538984_v12_n5_p549_Bruno
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A model for orthorhombic polyethylene is used to show how convergence may be improved (1) at low temperatures by taking successively finer grids close to the origin of reciprocal space, and (2) at all temperatures by using a three-dimensional Simpson's rule. © 2000 IOP Publishing Ltd.
format JOUR
author Bruno, J.A.O.
Allan, N.L.
Barron, T.H.K.
spellingShingle Bruno, J.A.O.
Allan, N.L.
Barron, T.H.K.
Simple refinements of Brillouin zone integration
author_facet Bruno, J.A.O.
Allan, N.L.
Barron, T.H.K.
author_sort Bruno, J.A.O.
title Simple refinements of Brillouin zone integration
title_short Simple refinements of Brillouin zone integration
title_full Simple refinements of Brillouin zone integration
title_fullStr Simple refinements of Brillouin zone integration
title_full_unstemmed Simple refinements of Brillouin zone integration
title_sort simple refinements of brillouin zone integration
url http://hdl.handle.net/20.500.12110/paper_09538984_v12_n5_p549_Bruno
work_keys_str_mv AT brunojao simplerefinementsofbrillouinzoneintegration
AT allannl simplerefinementsofbrillouinzoneintegration
AT barronthk simplerefinementsofbrillouinzoneintegration
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