{"id":107263,"date":"2011-09-03T00:00:00","date_gmt":"2011-09-03T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/bonding-and-binding-in-solids-computational-developments-and-applications\/"},"modified":"2011-09-03T00:00:00","modified_gmt":"2011-09-03T00:00:00","slug":"bonding-and-binding-in-solids-computational-developments-and-applications","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/oviedo\/bonding-and-binding-in-solids-computational-developments-and-applications\/","title":{"rendered":"Bonding and binding in solids. computational developments and applications."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Alberto Otero De La Roza <\/strong><\/h2>\n<p>En esta tesis, presentamos algoritmos y programas dise\u00f1ados con dos objetivos: el c\u00e1lculo de propiedades termodin\u00e1micas en s\u00f3lidos y el an\u00e1lisis de la densidad electr\u00f3nica en el marco de la teor\u00eda cu\u00e1ntica de \u00e1tomos en mol\u00e9culas (qtaim). Los c\u00f3digos desarrollados son: gibbs2, para el c\u00e1lculo de propiedades termodin\u00e1micas bajo la aproximaci\u00f3n cuasiarm\u00f3nica; critic y critic2, para el an\u00e1lisis de la densidad electr\u00f3nica; runwien, una interfaz para wien2k y tessel, una herramienta para c\u00e1lculos y gr\u00e1ficos en cristales. La segunda parte de la tesis describe alguna de las aplicaciones de los mencionados c\u00f3digos: i) el an\u00e1lisis de la laplaciana en elementos del grupo iv, ii) la partici\u00f3n de las constantes el\u00e1sticas de un s\u00f3lido en contribuciones at\u00f3micas, iii) la implementaci\u00f3n de correcciones emp\u00edricas a la energ\u00eda est\u00e1tica, iv) el c\u00e1lculo de una escala de presi\u00f3n precisa y de amplio rango para el mgo y v) la exploraci\u00f3n de las interacciones en cristales moleculares.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Bonding and binding in solids. computational developments and applications.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Bonding and binding in solids. computational developments and applications. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Alberto Otero De La Roza <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 09\/03\/2011<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>V\u00edctor Lua\u00f1a Cabal<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: valentin Garcia baonza <\/li>\n<li>paul Popelier (vocal)<\/li>\n<li>Fernando Rodr\u00edguez gonz\u00e1lez (vocal)<\/li>\n<li>Manuel Fl\u00f3rez alonso (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Alberto Otero De La Roza En esta tesis, presentamos algoritmos y programas dise\u00f1ados con dos objetivos: el [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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