{"id":9370,"date":"2023-11-22T08:30:09","date_gmt":"2023-11-22T07:30:09","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=9370"},"modified":"2023-11-22T08:39:14","modified_gmt":"2023-11-22T07:39:14","slug":"la-theorie-de-la-fonctionnelle-de-la-densite-densemble-une-alternative-pour-decrire-les-etats-excites-et-pour-pallier-aux-limitations-des-methodes-ab-initio-standard-clotilde-marut-lcpq-thes","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/la-theorie-de-la-fonctionnelle-de-la-densite-densemble-une-alternative-pour-decrire-les-etats-excites-et-pour-pallier-aux-limitations-des-methodes-ab-initio-standard-clotilde-marut-lcpq-thes\/","title":{"rendered":"La th\u00e9orie de la fonctionnelle de la densit\u00e9 d&rsquo;ensemble : une alternative pour d\u00e9crire les \u00e9tats excit\u00e9s et pour pallier aux limitations des m\u00e9thodes ab initio standard. (Clotilde Marut \/ CEMES \/ Th\u00e8se). &#8211; 22\/11\/2023, 13H30"},"content":{"rendered":"<p><span style=\"font-size: 20px;\"><strong><span style=\"color: #2f4f4f;\">Soutenance de th\u00e8se<\/span><\/strong><\/span><\/p>\n<p><strong><span style=\"font-size: 20px; color: #191970;\">Clotilde Marut, <\/span><\/strong>CEMES, Salle de Conf\u00e9rence FERMI 3R4<\/p>\n<p><span style=\"color: #191970; font-size: 20px;\"><strong>R\u00e9sum\u00e9 :<\/strong><\/span><br \/>\nCette th\u00e8se est consacr\u00e9e \u00e0 l\u2019\u00e9tude de la th\u00e9orie de la fonctionnelle de la densit\u00e9 d\u2019ensemble (eDFT) \u00e0 travers diff\u00e9rents formalismes et leur application \u00e0 des syst\u00e8mes atomiques et mol\u00e9culaires simples : les ensembles PPLB pour la description de syst\u00e8mes poss\u00e9dant un nombre fractionnaire d\u2019\u00e9lectrons, les ensembles GOK pour acc\u00e9der aux \u00e9tats excit\u00e9s, et les ensembles N-centr\u00e9s qui permettent d\u2019extraire des \u00e9nergies d\u2019excitation charg\u00e9e, sans alt\u00e9ration du nombre d\u2019\u00e9lectrons. Nous \u00e9valuerons la performance des fonctionnelles standard d\u2019\u00e9change-corr\u00e9lation vis-\u00e0-vis de l\u2019extraction d\u2019\u00e9nergies d\u2019excitation \u00e0 travers l\u2019eDFT. En particulier, nous discuterons certaines des limitations les plus connues de ces approximations standard, telles que l\u2019absence de d\u00e9riv\u00e9e discontinue, la violation de la condition exacte de lin\u00e9arit\u00e9 par morceaux, la description des syst\u00e8mes avec charge et\/ou spin fractionnaires et leur impact dans les processus de dissociation.<\/p>\n<hr \/>\n<p class=\"western\"><code class=\"western\"><div class=\"leaflet-map WPLeafletMap\" style=\"height:300px; width:70%;\"><\/div><script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMapShortcode() {\/*<script>*\/\nvar baseUrl = atob('aHR0cHM6Ly97c30udGlsZS5vcGVuc3RyZWV0bWFwLm9yZy97en0ve3h9L3t5fS5wbmc=');\nvar base = (!baseUrl && window.MQ) ?\n    window.MQ.mapLayer() : L.tileLayer(baseUrl,\n        L.Util.extend({}, {\n            detectRetina: 0,\n        },\n        {\"subdomains\":\"abc\",\"noWrap\":false,\"maxZoom\":18}        )\n    );\n    var options = L.Util.extend({}, {\n        layers: [base],\n        attributionControl: false\n    },\n    {\"zoomControl\":true,\"scrollWheelZoom\":true,\"doubleClickZoom\":true,\"fitBounds\":true,\"minZoom\":9,\"maxZoom\":18,\"maxBounds\":null,\"attribution\":\"<a href=\\\"http:\\\/\\\/leafletjs.com\\\" title=\\\"Une biblioth\\u00e8que JS pour des cartes interactives\\\">Leaflet<\\\/a>; \\u00a9 <a href=\\\"http:\\\/\\\/www.openstreetmap.org\\\/copyright\\\">OpenStreetMap<\\\/a> contributeurs\"},\n    {});\nwindow.WPLeafletMapPlugin.createMap(options).setView([43.560830727361,1.4672373725804],16);window.WPLeafletMapPlugin.createScale({});});<\/script><\/code><\/p>\n<p class=\"western\"><code class=\"western\"><script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMarkerShortcode() {\/*<script>*\/\nvar map = window.WPLeafletMapPlugin.getCurrentMap();\nvar group = window.WPLeafletMapPlugin.getCurrentGroup();\nvar marker_options = window.WPLeafletMapPlugin.getIconOptions({});\nvar marker = L.marker(\n    [0,0],\n    marker_options\n);\nvar is_image = map.is_image_map;\n    marker.setLatLng( map.getCenter() );\nif (marker_options.draggable) {\n    marker.on('dragend', function () {\n        var latlng = this.getLatLng();\n        var lat = latlng.lat;\n        var lng = latlng.lng;\n        if (is_image) {\n            console.log('leaflet-marker y=' + lat + ' x=' + lng);\n        } else {\n            console.log('leaflet-marker lat=' + lat + ' lng=' + lng);\n        }\n    });\n}\nmarker.addTo( group );\nmarker.bindPopup(window.WPLeafletMapPlugin.unescape('&lt;strong class=&quot;&quot;&gt;Salle de conf\u00e9rence &lt;\/strong&gt;(- B\u00e2timent 3R4)'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script><\/code><\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Soutenance de th\u00e8se Clotilde Marut, CEMES, Salle de Conf\u00e9rence FERMI 3R4 R\u00e9sum\u00e9 : Cette th\u00e8se est consacr\u00e9e \u00e0 l\u2019\u00e9tude de la th\u00e9orie de la fonctionnelle de la densit\u00e9 d\u2019ensemble (eDFT)&hellip;&nbsp;<a href=\"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/la-theorie-de-la-fonctionnelle-de-la-densite-densemble-une-alternative-pour-decrire-les-etats-excites-et-pour-pallier-aux-limitations-des-methodes-ab-initio-standard-clotilde-marut-lcpq-thes\/\" rel=\"bookmark\">Lire la suite &raquo;<span class=\"screen-reader-text\">La th\u00e9orie de la fonctionnelle de la densit\u00e9 d&rsquo;ensemble : une alternative pour d\u00e9crire les \u00e9tats excit\u00e9s et pour pallier aux limitations des m\u00e9thodes ab initio standard. (Clotilde Marut \/ CEMES \/ Th\u00e8se). &#8211; 22\/11\/2023, 13H30<\/span><\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"","neve_meta_content_width":0,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[],"tribe_events_cat":[306,48,308],"class_list":["post-9370","tribe_events","type-tribe_events","status-publish","hentry","tribe_events_cat-cemes","tribe_events_cat-events","tribe_events_cat-hdr-thesis","cat_cemes","cat_events","cat_hdr-thesis"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>La th\u00e9orie de la fonctionnelle de la densit\u00e9 d&#039;ensemble : une alternative pour d\u00e9crire les \u00e9tats excit\u00e9s et pour pallier aux limitations des m\u00e9thodes ab initio standard. 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