{"id":13521,"date":"2024-11-08T11:39:47","date_gmt":"2024-11-08T10:39:47","guid":{"rendered":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/?p=13521"},"modified":"2024-11-12T12:39:22","modified_gmt":"2024-11-12T11:39:22","slug":"optical-spectra-of-silver-clusters-and-nanoparticles-from-4-to-923-atoms-from-the-tddftu-method","status":"publish","type":"post","link":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/2024\/11\/08\/optical-spectra-of-silver-clusters-and-nanoparticles-from-4-to-923-atoms-from-the-tddftu-method\/","title":{"rendered":"Optical spectra of silver clusters and nanoparticles from 4 to 923 atoms from the TDDFT+U method"},"content":{"rendered":"

Mohit Chaudhary & Hans-Christian Weissker<\/p>\n

Nature Communications 15,<\/strong> 9225 (2024).<\/p>\n

https:\/\/www.nature.com\/articles\/s41467-024-53428-6<\/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. In the present work, we use the Hubbard U correction within the TDDFT+U method to obtain precise spectra of a large size range of systems, ranging from 4-atom clusters to 3-nm nanoparticles (923 atoms). The U parameter has been found to be surprisingly transferable; the value found to perform well for the bulk metal produced good results for all sizes. The computational cost of this approach is not much higher than for a \u201cnormal\u201d TDDFT calculation. It will open the pathway for precise, predictive calculations of systems of practical relevance, including the coupling of clusters between each other or with bio-molecules.<\/p>\n

\"\"<\/p>\n

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

A new publication in TSN Department<\/p>\n","protected":false},"author":16,"featured_media":13530,"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\/13521"}],"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=13521"}],"version-history":[{"count":4,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/13521\/revisions"}],"predecessor-version":[{"id":13578,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/13521\/revisions\/13578"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media\/13530"}],"wp:attachment":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media?parent=13521"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/categories?post=13521"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/tags?post=13521"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}