{"id":2290,"date":"2024-04-10T13:46:59","date_gmt":"2024-04-10T11:46:59","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2290"},"modified":"2025-07-23T15:00:54","modified_gmt":"2025-07-23T13:00:54","slug":"proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/","title":{"rendered":"Predicting thermoelastic properties of materials with advanced exchange correlation functionals"},"content":{"rendered":"<div class=\"field field-name-field-proy-investigadores field-type-text-long field-label-above\">\n<div class=\"field-label\" style=\"text-align: justify;\"><strong>Researchers:\u00a0<\/strong><\/div>\n<div class=\"field-items\" style=\"text-align: justify;\">\n<div class=\"field-item even\">\n<ul>\n<li>Jose Javier Plata Ramos.\u00a0<a href=\"http:\/\/www.us.es\/\" target=\"_blank\" rel=\"noopener\">Universidad de Sevilla<\/a>.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-descripcion field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Description:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<p>Proyecto asignado a trav\u00e9s de la\u00a0<a href=\"https:\/\/www.res.es\/\" target=\"_blank\" rel=\"noopener\">Red Espa\u00f1ola de Supercomputaci\u00f3n<\/a>.<\/p>\n<p>Thermoelastic properties of materials are essential to understand the behavior of Earth-forming minerals at high pressures and temperatures or the use of ultra-high temperature ceramics at aerospace applications. However, the computational prediction of the properties is extremely expensive. We have developed a methodology to finite temperature properties such as elastic constants and other mechanical properties such as bulk modulus, shear modulus, Poisson ratio, Young modulus or elastic anisotropy, reducing the computational cost of traditional approaches. However, many questions related to the performance of different exchange correlation functions to predict these properties remains unsolved. In this activity, we strive to calculate thermoelastic properties of a benchmark of materials using different functionals.<\/p>\n<\/div>\n<\/div>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>Investigadores:\u00a0 Jose Javier Plata Ramos.\u00a0Universidad de Sevilla. Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. Thermoelastic properties of materials are essential to understand the behavior of Earth-forming minerals &#8230;<\/p>","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[103,81],"tags":[],"class_list":["post-2290","page","type-page","status-publish","hentry","category-ciencias-de-la-vida","category-proyectos"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Predicting thermoelastic properties of materials with advanced exchange correlation functionals - Fundaci\u00f3n COMPUTAEX<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/computaex.es\/en\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Predicting thermoelastic properties of materials with advanced exchange correlation functionals - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores:\u00a0 Jose Javier Plata Ramos.\u00a0Universidad de Sevilla. Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. Thermoelastic properties of materials are essential to understand the behavior of Earth-forming minerals ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/computaex.es\/en\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/\" \/>\n<meta property=\"og:site_name\" content=\"Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"article:publisher\" content=\"https:\/\/m.facebook.com\/computaex\/\" \/>\n<meta property=\"article:modified_time\" content=\"2025-07-23T13:00:54+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/08\/COMPUTAEX.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"1024\" \/>\n\t<meta property=\"og:image:height\" content=\"403\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:site\" content=\"@computaex\" \/>\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/computaex.es\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/\",\"url\":\"https:\/\/computaex.es\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/\",\"name\":\"Predicting thermoelastic properties of materials with advanced exchange correlation functionals - Fundaci\u00f3n COMPUTAEX\",\"isPartOf\":{\"@id\":\"https:\/\/computaex.es\/#website\"},\"datePublished\":\"2024-04-10T11:46:59+00:00\",\"dateModified\":\"2025-07-23T13:00:54+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/computaex.es\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/computaex.es\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/computaex.es\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Portada\",\"item\":\"https:\/\/computaex.es\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Predicting thermoelastic properties of materials with advanced exchange correlation functionals\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/computaex.es\/#website\",\"url\":\"https:\/\/computaex.es\/\",\"name\":\"Fundaci\u00f3n COMPUTAEX\",\"description\":\"COMPUTAEX\",\"publisher\":{\"@id\":\"https:\/\/computaex.es\/#organization\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/computaex.es\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"},{\"@type\":\"Organization\",\"@id\":\"https:\/\/computaex.es\/#organization\",\"name\":\"COMPUTAEX\",\"url\":\"https:\/\/computaex.es\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/computaex.es\/#\/schema\/logo\/image\/\",\"url\":\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png\",\"contentUrl\":\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png\",\"width\":2560,\"height\":970,\"caption\":\"COMPUTAEX\"},\"image\":{\"@id\":\"https:\/\/computaex.es\/#\/schema\/logo\/image\/\"},\"sameAs\":[\"https:\/\/m.facebook.com\/computaex\/\",\"https:\/\/x.com\/computaex\",\"https:\/\/es.linkedin.com\/company\/cenits\"]}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Predicting thermoelastic properties of materials with advanced exchange correlation functionals - Fundaci\u00f3n COMPUTAEX","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/computaex.es\/en\/proyecto-predicting-thermoelastic-properties-of-materials-with-advanced-exchange-correlation-functionals\/","og_locale":"en_US","og_type":"article","og_title":"Predicting thermoelastic properties of materials with advanced exchange correlation functionals - Fundaci\u00f3n COMPUTAEX","og_description":"Investigadores:\u00a0 Jose Javier Plata Ramos.\u00a0Universidad de Sevilla. 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