{"id":14650,"date":"2026-03-31T13:42:24","date_gmt":"2026-03-31T11:42:24","guid":{"rendered":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/?p=14650"},"modified":"2026-04-03T14:08:02","modified_gmt":"2026-04-03T12:08:02","slug":"optical-spectra-of-plasmonic-au-clusters-and-nanoparticles-obtained-using-the-tddftu-method","status":"publish","type":"post","link":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/2026\/03\/31\/optical-spectra-of-plasmonic-au-clusters-and-nanoparticles-obtained-using-the-tddftu-method\/","title":{"rendered":"Optical spectra of plasmonic Au clusters and nanoparticles obtained using the TDDFT+U method"},"content":{"rendered":"

Mohit Chaudhary, Jean Lerm\u00e9 & Hans-Christian Weissker<\/p>\n

Nanoscale<\/em>, 2026,18, 5389-5399<\/p>\n

https:\/\/doi.org\/10.1039\/D5NR04178C<\/a><\/p>\n

Many of the applications of metal clusters and nanoparticles make use of the localized surface-plasmon resonances. To use the full potential of these systems, their properties need to be understood precisely ; accurate, predictive calculations are necessary, which today are mostly attempted using Time-Dependent Density-Functional Theory (TDDFT). In the noble metals, the presence of the filled shell of d electrons complicates these calculations, because these electrons are notoriously badly described in the customary \u201csimple\u201d approximations of TDDFT.<\/p>\n

Recently, we have shown that a Hubbard U<\/em> correction within the TDDFT+U<\/em> method obtains precise spectra of a large size range of silver<\/em> clusters, with a surprisingly transferable U<\/em> parameter [Nat Commun 15, 9225 (2024)]. In the present work, we show that the TDDFT+U<\/em> approach yields likewise good surface-plasmon energies for plasmonic gold clusters, i.e., clusters larger than 150…300 atoms. (For smaller, non-plasmonic clusters, the correction proves insufficient.) The computational cost of the TDDFT+U <\/em>approach is only slightly higher than for \u201cnormal\u201d TDDFT calculations, allowing us to calculate spectra for clusters of up to 923 atoms (a nanoparticle of 3 nm).<\/p>\n

Our work will open the pathway for precise, predictive calculations of systems of practical relevance, including the coupling of gold clusters between each other or with bio-molecules.<\/p>\n

\"\"<\/p>\n","protected":false},"excerpt":{"rendered":"

A new publication in TSN Department<\/p>\n","protected":false},"author":16,"featured_media":14648,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[31],"tags":[],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/14650"}],"collection":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/users\/16"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/comments?post=14650"}],"version-history":[{"count":4,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/14650\/revisions"}],"predecessor-version":[{"id":14659,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/14650\/revisions\/14659"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media\/14648"}],"wp:attachment":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media?parent=14650"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/categories?post=14650"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/tags?post=14650"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}