{"id":106562,"date":"2018-03-11T10:30:33","date_gmt":"2018-03-11T10:30:33","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/computacion-de-alto-rendimiento-en-dinamica-qua%c2%admica\/"},"modified":"2018-03-11T10:30:33","modified_gmt":"2018-03-11T10:30:33","slug":"computacion-de-alto-rendimiento-en-dinamica-qua%c2%admica","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/cinetica-quimica\/computacion-de-alto-rendimiento-en-dinamica-qua%c2%admica\/","title":{"rendered":"Computaci\u00f3n de alto rendimiento en din\u00e1mica qu\u00edmica"},"content":{"rendered":"

Tesis doctoral de Carlos Sanchez Orive <\/strong><\/h2>\n

La computaci\u00f3n en el \u00e1rea de la din\u00e1mica qu\u00edmica ha ido evolucionando desde la computaci\u00f3n secuencial hacia la computaci\u00f3n paralela o concurrente, donde los c\u00e1lculos se ejecutan simult\u00e1neamente en diferentes procesadores. En esta tesis se han puesto a punto software eficiente para la computaci\u00f3n concurrente, sea \u00e9sta hpc (high performance computing) o htc (high throughput computing). En el primer caso se ha paralelizado con mpi un programa de trayectorias cuasicl\u00e1sicas (qct), obteniendo en el marenostrum del bsc eficiencias superiores al 95%, incluso cuando se usan cientos de procesadores. En el segundo caso, se han desarrollado un software para gestionar miles de trabajos (correspondientes a c\u00e1lculos con un programa mecano-cu\u00e1ntico de propagaci\u00f3n de paquetes de onda) en el grid europeo egee, consiguiendo una eficiencia del 78%. El software desarrollado ha facilitado el c\u00e1lculo de magnitudes din\u00e1micas muy detalladas de las reacciones h2+h2, de gran importancia astroqu\u00edmica, y n+n2, de gran importancia para modelizar el entorno gaseoso de los transbordadores espaciales en su retorno a la atm\u00f3sfera terrestre. En el primer caso, se han calculado cl\u00e1sicamente las probabilidades de reacci\u00f3n para los distintos tipos de procesos disociativos y reactivos en funci\u00f3n de las energ\u00edas traslacional y vibracional y del momento angular total considerado colisiones con una mol\u00e9cula de hidr\u00f3geno altamente excitada vibracionalmente y la otra en el estado vibracional fundamental tambi\u00e9n se han determinado las distribuciones vibracionales y rotacionales de las mol\u00e9culas formadas. Se ha demostrado la validez del m\u00e9todo qct pues reproduce los resultados cu\u00e1nticos con momento angular total nulo y es el \u00fanico capaz de calcular las probabilidades con momento angular total no nulo. Por su parte, para la reacci\u00f3n de intercambio n+n2 se han calculado cu\u00e1nticamente las secciones eficaces para un amplio conjunto de estados rotacionales, j<25, habiendo sido necesario considerar momentos angulares totales hasta j=105 para alcanzar la convergencia. La comparaci\u00f3n de las secciones eficaces obtenidas usando las aproximaciones centrifugal sudden y j-shift ha demostrado que esta \u00faltima (ampliamente usada) no describe correctamente la dependencia con el momento angular total.\n\n\n\n \n\n\n

Datos acad\u00e9micos de la tesis doctoral \u00abComputaci\u00f3n de alto rendimiento en din\u00e1mica qu\u00edmica<\/strong>\u00ab<\/h3>\n
    \n
  • T\u00edtulo de la tesis:<\/strong>\u00a0 Computaci\u00f3n de alto rendimiento en din\u00e1mica qu\u00edmica <\/li>\n
  • Autor:<\/strong>\u00a0 Carlos Sanchez Orive <\/li>\n
  • Universidad:<\/strong>\u00a0 Pa\u00eds vasco\/euskal herriko unibertsitatea<\/li>\n
  • Fecha de lectura de la tesis:<\/strong>\u00a0 28\/01\/2011<\/li>\n<\/ul>\n

     <\/p>\n

    Direcci\u00f3n y tribunal<\/h3>\n
      \n
    • Director de la tesis<\/strong>\n
        \n
      • Ernesto Garc\u00eda Parra<\/li>\n<\/ul>\n<\/li>\n
      • Tribunal<\/strong>\n
          \n
        • Presidente del tribunal: fernando Casta\u00f1o almendral <\/li>\n
        • xavier Gim\u00e9nez font (vocal)<\/li>\n
        • Jos\u00e9 Mar\u00eda Alvari\u00f1o herrero (vocal)<\/li>\n
        • camelia Mu\u00f1oz caro (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n

           <\/p>\n","protected":false},"excerpt":{"rendered":"

          Tesis doctoral de Carlos Sanchez Orive La computaci\u00f3n en el \u00e1rea de la din\u00e1mica qu\u00edmica ha ido evolucionando desde la […]<\/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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[2745,18667,12909,10496],"tags":[127978,214414,201625,13557,44440,101193],"class_list":["post-106562","post","type-post","status-publish","format-standard","hentry","category-cinetica-quimica","category-diseno-de-sistemas-de-calculo","category-pais-vasco-euskal-herriko-unibertsitatea","category-quimica-atmosferica","tag-camelia-munoz-caro","tag-carlos-sanchez-orive","tag-ernesto-garcia-parra","tag-fernando-castano-almendral","tag-jose-maria-alvarino-herrero","tag-xavier-gimenez-font"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/106562","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=106562"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/106562\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=106562"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=106562"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=106562"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}