{"id":623,"date":"2015-11-07T01:21:13","date_gmt":"2015-11-07T01:21:13","guid":{"rendered":"http:\/\/blogs.nd.edu\/parkhillgroup\/?p=623"},"modified":"2015-11-07T01:21:13","modified_gmt":"2015-11-07T01:21:13","slug":"its-working","status":"publish","type":"post","link":"https:\/\/sites.nd.edu\/parkhillgroup\/2015\/11\/07\/its-working\/","title":{"rendered":"It&#8217;s working&#8230;"},"content":{"rendered":"<p><a href=\"http:\/\/blogs.nd.edu\/parkhillgroup\/files\/2015\/11\/power1.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-628\" src=\"http:\/\/blogs.nd.edu\/parkhillgroup\/files\/2015\/11\/power1.jpg\" alt=\"power\" width=\"954\" height=\"516\" srcset=\"https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/11\/power1.jpg 954w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/11\/power1-300x162.jpg 300w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/11\/power1-500x270.jpg 500w, https:\/\/sites.nd.edu\/parkhillgroup\/files\/2015\/11\/power1-900x487.jpg 900w\" sizes=\"auto, (max-width: 954px) 100vw, 954px\" \/><\/a><\/p>\n<p>The RPA\/TDDFT has many shortcomings, the most elementary being it&#8217;s inability to generate double excitations. Peaks are missing from the RPA spectrum and appear at the wrong energies. So here&#8217;s a difficult example where I&#8217;ve constructed a molecule which is strongly correlated (it&#8217;s bandgap is &lt;1eV) and propagated it with our new EOM (ee2) &amp; RPA.\u00a0The exact transitions for this molecule occur at the red sticks. Despite the fact that it is based on the 1-RDM alone, is cheaper than Mp2, and despite the fact that it has no memory kernel, ee2 captures the missing states and double excitations. It provides a great improvement over RPA&#8230;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The RPA\/TDDFT has many shortcomings, the most elementary being it&#8217;s inability to generate double excitations. Peaks are missing from the RPA spectrum and appear at the wrong energies. So here&#8217;s a difficult example where I&#8217;ve constructed a molecule which is &hellip; <a href=\"https:\/\/sites.nd.edu\/parkhillgroup\/2015\/11\/07\/its-working\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1293,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-623","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/623","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/users\/1293"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/comments?post=623"}],"version-history":[{"count":1,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/623\/revisions"}],"predecessor-version":[{"id":629,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/posts\/623\/revisions\/629"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/media?parent=623"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/categories?post=623"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/tags?post=623"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}