{"id":7964,"date":"2022-03-04T11:37:12","date_gmt":"2022-03-04T10:37:12","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=7964"},"modified":"2022-03-28T09:11:45","modified_gmt":"2022-03-28T07:11:45","slug":"exploration-de-paysages-energetiques-et-effets-quantiques-nucleaires-approche-parallel-tempering-path-integral-molecular-dynamics-lcpq-theses-4-03-2022-14h","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/exploration-de-paysages-energetiques-et-effets-quantiques-nucleaires-approche-parallel-tempering-path-integral-molecular-dynamics-lcpq-theses-4-03-2022-14h\/","title":{"rendered":"Exploration de paysages \u00e9nerg\u00e9tiques et effets quantiques nucl\u00e9aires : approche Parallel Tempering Path-Integral Molecular Dynamics (Fernand Louisnard\/ LCPQ \/ Th\u00e8ses) \u2013 4\/03\/2022, 14H"},"content":{"rendered":"<p><span style=\"font-size: 20px;\"><strong>Fernand Louisnard <\/strong><\/span>, LCPQ, seminary room, 3rd floor -3r1B4<\/p>\n<p><span style=\"font-size: 20px;\"><strong>R\u00e9sum\u00e9:<\/strong><\/span><\/p>\n<p>\u00c0 la fronti\u00e8re entre la mol\u00e9cule d\u2019eau isol\u00e9e et la phase condens\u00e9e, les agr\u00e9gats d\u2019eau b\u00e9n\u00e9ficient d\u2019une attention particuli\u00e8re de la part des chercheurs en science mol\u00e9culaire. L\u2019int\u00e9r\u00eat de ces agr\u00e9gats est double. Ils jouent un r\u00f4le important en chimie atmosph\u00e9rique (nucl\u00e9ation d\u2019a\u00e9rosols, formation de pluie acide, \u2026) et en astrochimie mais ils peuvent \u00e9galement \u00eatre consid\u00e9r\u00e9s comme des briques \u00e9l\u00e9mentaires de la mati\u00e8re condens\u00e9e. Ainsi, l\u2019\u00e9tude de leurs propri\u00e9t\u00e9s \u00e9lectroniques, structurelles ou thermodynamiques constitue une \u00e9tape clef vers une meilleure compr\u00e9hension de la phase condens\u00e9e. Cependant, l\u2019\u00e9tude th\u00e9orique de tels syst\u00e8mes s\u2019av\u00e8re d\u00e9licate. D\u2019une part, la complexit\u00e9 de la surface d\u2019\u00e9nergie potentielle (SEP) d\u2019un agr\u00e9gat augmente de fa\u00e7on drastique avec sa taille. Il est donc n\u00e9cessaire d\u2019employer des m\u00e9thodes efficaces d\u2019\u00e9chantillonage telles que l\u2019approche Parallel Tempering Molecular Dynamics (PTMD) pour pouvoir explorer l\u2019int\u00e9gralit\u00e9 de la SEP et converger statistiquement les propri\u00e9t\u00e9s calcul\u00e9es. D\u2019autre part, les effets quantiques nucl\u00e9aires (EQN) ne sont pas n\u00e9gligeables dans le cas des atomes d\u2019hydrog\u00e8ne et le traitement classique ou quantique des noyaux peut avoir un impact consid\u00e9rable sur de nombreuses propri\u00e9t\u00e9s simul\u00e9es. La m\u00e9thode Path-Integral Molecular Dynamics (PIMD) permet de traiter les EQN tout en restant dans un formalisme classique et \u00e0 un co\u00fbt de calcul abordable pour de tels syst\u00e8mes. Elle repose sur l\u2019isomorphisme entre la fonction de partition d\u2019un syst\u00e8me quantique et la fonction de partition classique d\u2019un syst\u00e8me \u00e9tendu appel\u00e9 polym\u00e8re cyclique.<\/p>\n<p>Dans cette th\u00e8se nous pr\u00e9sentons l\u2019impl\u00e9mentation des m\u00e9thodes PTMD et PIMD dans les codes deMon2k et deMonNano respectivement ainsi que leur application \u00e0 l\u2019\u00e9tude de la transition de phase dans les agr\u00e9gats aqueux (H2O)6 et (H2O)8.<\/p>\n<p>Premi\u00e8rement nous pr\u00e9sentons l\u2019impl\u00e9mentation de la m\u00e9thode PTMD dans deMon2k, un code de DFT. Pour pouvoir efficacement adapter l\u2019algorithme PTMD \u00e0 l\u2019architecture parall\u00e8le des supercalculateurs, une structure parall\u00e8le MPI en 2 couches a \u00e9t\u00e9 d\u00e9velopp\u00e9e. Concernant l\u2019\u00e9tude de la transition de phase dans (H2O)6 et (H2O)8, elle \u00e9t\u00e9 caract\u00e9ris\u00e9e en \u00e9tudiant la courbe de capacit\u00e9 calorifique et la distribution d\u2019isom\u00e8res en fonction de la temp\u00e9rature. Jusqu\u2019\u00e0 pr\u00e9sent, aucun code de DFT ne poss\u00e9dait une impl\u00e9mentation native de la m\u00e9thode PTMD et aucune \u00e9tude de ce type n\u2019avait alors \u00e9t\u00e9 r\u00e9alis\u00e9 avec un tel niveau de th\u00e9orie.<\/p>\n<p>Ensuite, le programme de PIMD i-PI a \u00e9t\u00e9 interfac\u00e9 avec le code de SCC-DFTB deMonNano, d\u00e9velopp\u00e9 dans notre groupe. Nous avons ainsi pu r\u00e9aliser des simulations Parallel Tempering Path-Integral Molecular Dynamics (PTPIMD) afin d\u2019\u00e9valuer l\u2019impact des EQN sur la distribution d\u2019isom\u00e8res \u00e0 basse temp\u00e9rature dans les agr\u00e9gats (H2O)6 et (H2O)8.<\/p>\n<p>Finalement, les outils et les m\u00e9thodes d\u00e9velopp\u00e9es au cours de cette th\u00e8se devraient avoir de nombreuses applications et offrent de nouvelles possibilit\u00e9s dans l\u2019\u00e9tude des agr\u00e9gats de tout type.<\/p>\n<hr \/>\n<div class=\"leaflet-map WPLeafletMap\" style=\"height:300px; width:80%;\"><\/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([43.560705280387,1.4674275538563],16);window.WPLeafletMapPlugin.createScale({});});<\/script>\n<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('FeRMI'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script>\n","protected":false},"excerpt":{"rendered":"<p>Fernand Louisnard , LCPQ, seminary room, 3rd floor -3r1B4 R\u00e9sum\u00e9: \u00c0 la fronti\u00e8re entre la mol\u00e9cule d\u2019eau isol\u00e9e et la phase condens\u00e9e, les agr\u00e9gats d\u2019eau b\u00e9n\u00e9ficient d\u2019une attention particuli\u00e8re de&hellip;&nbsp;<a href=\"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/exploration-de-paysages-energetiques-et-effets-quantiques-nucleaires-approche-parallel-tempering-path-integral-molecular-dynamics-lcpq-theses-4-03-2022-14h\/\" rel=\"bookmark\">Lire la suite &raquo;<span class=\"screen-reader-text\">Exploration de paysages \u00e9nerg\u00e9tiques et effets quantiques nucl\u00e9aires : approche Parallel Tempering Path-Integral Molecular Dynamics (Fernand Louisnard\/ LCPQ \/ Th\u00e8ses) \u2013 4\/03\/2022, 14H<\/span><\/a><\/p>\n","protected":false},"author":3,"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":[48,308,310],"class_list":["post-7964","tribe_events","type-tribe_events","status-publish","hentry","tribe_events_cat-events","tribe_events_cat-hdr-thesis","tribe_events_cat-lcpq","cat_events","cat_hdr-thesis","cat_lcpq"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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