{"id":104,"date":"2022-03-15T12:29:02","date_gmt":"2022-03-15T16:29:02","guid":{"rendered":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/?p=104"},"modified":"2022-03-15T15:36:06","modified_gmt":"2022-03-15T19:36:06","slug":"a-dftdmft-approach-for-nanosystems","status":"publish","type":"post","link":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/a-dftdmft-approach-for-nanosystems\/","title":{"rendered":"A DFT+DMFT approach for nanosystems"},"content":{"rendered":"\n
\"DFT<\/figure><\/div>\n\n\n\n

We propose a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electronelectron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 \u2264 N \u2264 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience.<\/p>\n\n\n\n

This work has been reported as a FAST TRACK COMMUNICATION on the Journal of Physics: Condensed Matter [V. Turkowski, A. Kabir, N. Nayyar and T. S. Rahman, J. Phys.: Condens. Matter 22<\/strong> 462202 (2010)<\/a>]<\/p>\n","protected":false},"excerpt":{"rendered":"

We propose a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electronelectron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the … Read more<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"categories":[4],"tags":[],"class_list":["post-104","post","type-post","status-publish","format-standard","hentry","category-home-slider"],"yoast_head":"\nA DFT+DMFT approach for nanosystems - Professor Talat S. Rahman<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/a-dftdmft-approach-for-nanosystems\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"A DFT+DMFT approach for nanosystems - Professor Talat S. Rahman\" \/>\n<meta property=\"og:description\" content=\"We propose a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electronelectron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the ... 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