{"id":55106,"date":"2018-03-09T22:42:51","date_gmt":"2018-03-09T22:42:51","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/nuevas-metodologa%c2%adas-para-las-simulaciones-ab-initio-y-su-aplicacion-en-el-crecimiento-de-hilos-de-oro-monoatomicos-con-impurezas\/"},"modified":"2018-03-09T22:42:51","modified_gmt":"2018-03-09T22:42:51","slug":"nuevas-metodologa%c2%adas-para-las-simulaciones-ab-initio-y-su-aplicacion-en-el-crecimiento-de-hilos-de-oro-monoatomicos-con-impurezas","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/nuevas-metodologa%c2%adas-para-las-simulaciones-ab-initio-y-su-aplicacion-en-el-crecimiento-de-hilos-de-oro-monoatomicos-con-impurezas\/","title":{"rendered":"Nuevas metodolog\u00edas para las simulaciones ab initio y su aplicaci\u00f3n en el crecimiento de hilos de oro monoat\u00f3micos con impurezas"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Eduardo Anglada Varela <\/strong><\/h2>\n<p>El trabajo consiste en el desarrollo de nuevas metodolog\u00edas en el marco de la teor\u00eda del funcional de la densidad y su aplicaci\u00f3n al crecimiento de hilos de oro monoat\u00f3micos con impurezas. Esta tesis consta de dos partes bien diferenciadas. La primera, a su vez, esta formada por dos apartados diferentes. En el primero se desarrolla un nuevo m\u00e9todo para optimizar base s at\u00f3micas num\u00e9ricas y c\u00f3mo confinarlas simult\u00e1neamente en espacio rec\u00edproco y real.  el segundo apartado introduce un nuevo algoritmo de din\u00e1mica molecular. Manejando dos campos de fuerzas diferentes se consigue reducir en un orden de magnitud el esfuerzo computacional de las din\u00e1micas moleculares sin que la calidad de lso resultados se vea mermada. La segunda y \u00faltima parte se centra en la aplicaci\u00f3n de todas las t\u00e9cnicas anteriormente descritas al estudio del papel que juegan diferentes impurezas en el crecimiento de nanohilos de oro. Se concluye que el azufre participa activamente y modifica significativamente la estructura electr\u00f3nica del hilo.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Nuevas metodolog\u00edas para las simulaciones ab initio y su aplicaci\u00f3n en el crecimiento de hilos de oro monoat\u00f3micos con impurezas<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Nuevas metodolog\u00edas para las simulaciones ab initio y su aplicaci\u00f3n en el crecimiento de hilos de oro monoat\u00f3micos con impurezas <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Eduardo Anglada Varela <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 20\/10\/2006<\/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>Jos\u00e9 Mar\u00eda Soler Torroja<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Mario Nicolas Agrait De La Puente <\/li>\n<li>Eduardo Hern\u00e1ndez (vocal)<\/li>\n<li>Jos\u00e9 Luis Martins (vocal)<\/li>\n<li>Nicolas Lorente (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Eduardo Anglada Varela El trabajo consiste en el desarrollo de nuevas metodolog\u00edas en el marco de la [&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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