{"id":221940,"date":"2025-09-16T03:24:02","date_gmt":"2025-09-16T08:24:02","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2025\/09\/first-principles-simulations-reveal-quantum-entanglement-in-molecular-polariton-dynamics"},"modified":"2025-09-16T03:24:02","modified_gmt":"2025-09-16T08:24:02","slug":"first-principles-simulations-reveal-quantum-entanglement-in-molecular-polariton-dynamics","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2025\/09\/first-principles-simulations-reveal-quantum-entanglement-in-molecular-polariton-dynamics","title":{"rendered":"First-principles simulations reveal quantum entanglement in molecular polariton dynamics"},"content":{"rendered":"<p><a class=\"aligncenter blog-photo\" href=\"https:\/\/lifeboat.com\/blog.images\/first-principles-simulations-reveal-quantum-entanglement-in-molecular-polariton-dynamics2.jpg\"><\/a><\/p>\n<p>This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be treated classically or quantum mechanically.<\/p>\n<p>Graduate student Millan Welman of the Hammes-Schiffer Group is first author on a new paper that presents a hierarchy of first principles simulations of the dynamics of molecular polaritons. The research is <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.5c00911\" target=\"_blank\">published<\/a> in the Journal of Chemical Theory and Computation.<\/p>\n<p>Originally 67 pages long, the paper is dense with von Neumann equations and power spectra. It explores dynamics on both electronic and vibrational energy scales. It makes use of time-dependent density functional theory (DFT) in both its conventional and nuclear-electronic orbital (NEO) forms. It spans semiclassical, mean-field-quantum, and full-quantum approaches to simulate <a href=\"https:\/\/phys.org\/tags\/polariton\/\" rel=\"tag\" class=\"\">polariton<\/a> dynamics.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be treated classically or quantum mechanically. Graduate student Millan Welman of the Hammes-Schiffer Group is first author on a new paper that presents a hierarchy of first [\u2026]<\/p>\n","protected":false},"author":427,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19,41,873,1617],"tags":[],"class_list":["post-221940","post","type-post","status-publish","format-standard","hentry","category-chemistry","category-information-science","category-nuclear-energy","category-quantum-physics"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/221940","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/users\/427"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=221940"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/221940\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=221940"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=221940"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=221940"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}