{"id":138,"date":"2016-12-30T12:19:05","date_gmt":"2016-12-30T12:19:05","guid":{"rendered":"http:\/\/bifi.es\/~acastro\/?p=138"},"modified":"2017-05-19T12:22:28","modified_gmt":"2017-05-19T12:22:28","slug":"optimal-control-with-nonadiabatic-molecular-dynamics-application-to-the-coulomb-explosion-of-sodium-clusters","status":"publish","type":"post","link":"https:\/\/personal.unizar.es\/acastro\/?p=138","title":{"rendered":"Optimal control with nonadiabatic molecular dynamics: Application to the Coulomb explosion of sodium clusters"},"content":{"rendered":"<p>Adri\u00e1n G\u00f3mez Pueyo, Jorge A. Budagosky M., and Alberto Castro,\u00a0<a href=\"https:\/\/doi.org\/10.1103\/PhysRevA.94.063421\">Phys. Rev. A. 94, 063421 (2016)<\/a><\/p>\n<p>We present an implementation of optimal control theory for the first-principles nonadiabatic Ehrenfest molecular dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled in our case with time-dependent density-functional theory. The scheme is demonstrated by optimizing the Coulomb explosion of small sodium clusters: the algorithm is set to find the optimal femtosecond laser pulses that disintegrate the clusters, for a given total duration, fluence, and cutoff frequency. We describe the numerical details and difficulties of the method.<\/p>\n<p><a href=\"http:\/\/www.bifi.es\/~acastro\/wp-content\/uploads\/2016\/12\/naclusters.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-medium wp-image-140\" src=\"http:\/\/www.bifi.es\/~acastro\/wp-content\/uploads\/2016\/12\/naclusters-300x268.png\" alt=\"naclusters\" width=\"300\" height=\"268\" srcset=\"https:\/\/personal.unizar.es\/acastro\/wp-content\/uploads\/2016\/12\/naclusters-300x268.png 300w, https:\/\/personal.unizar.es\/acastro\/wp-content\/uploads\/2016\/12\/naclusters.png 595w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Adri\u00e1n G\u00f3mez Pueyo, Jorge A. Budagosky M., and Alberto Castro,\u00a0Phys. Rev. A. 94, 063421 (2016) We present an implementation of optimal control theory for the first-principles nonadiabatic Ehrenfest molecular dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled in our case with time-dependent density-functional theory. The scheme [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-138","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/posts\/138"}],"collection":[{"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=138"}],"version-history":[{"count":4,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/posts\/138\/revisions"}],"predecessor-version":[{"id":142,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=\/wp\/v2\/posts\/138\/revisions\/142"}],"wp:attachment":[{"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=138"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=138"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/personal.unizar.es\/acastro\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=138"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}