{"id":95,"date":"2024-02-25T20:32:04","date_gmt":"2024-02-25T19:32:04","guid":{"rendered":"https:\/\/members.ifimac.uam.es\/atomelix\/?p=95"},"modified":"2024-02-26T10:18:06","modified_gmt":"2024-02-26T09:18:06","slug":"xatu-our-code-to-calculate-excitons-from-second-principles-is-available-now","status":"publish","type":"post","link":"https:\/\/members.ifimac.uam.es\/atomelix\/research-highlights\/xatu-our-code-to-calculate-excitons-from-second-principles-is-available-now\/","title":{"rendered":"XATU: our code to calculate excitons from second principles is available now"},"content":{"rendered":"\r\n

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We describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.<\/p>\r\n

Program summary: Xatu CPC Library link to program files: https:\/\/doi .org \/10 .17632 \/kj4rt95pvc .1 Developer\u2019s repository link: https:\/\/github .com \/alejandrojuria \/xatu Licensing provisions: GPLv3 Programming language: C++, Fortran, Python<\/p>\r\n

visit https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0010465523003466<\/a><\/p>\r\n","protected":false},"excerpt":{"rendered":"

We describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as…<\/p>\n","protected":false},"author":12,"featured_media":166,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_mo_disable_npp":"","footnotes":""},"categories":[5,4],"tags":[],"class_list":["post-95","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-articles","category-research-highlights","entry"],"_links":{"self":[{"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/posts\/95","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/users\/12"}],"replies":[{"embeddable":true,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/comments?post=95"}],"version-history":[{"count":9,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/posts\/95\/revisions"}],"predecessor-version":[{"id":167,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/posts\/95\/revisions\/167"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/media\/166"}],"wp:attachment":[{"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/media?parent=95"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/categories?post=95"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/members.ifimac.uam.es\/atomelix\/wp-json\/wp\/v2\/tags?post=95"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}