{"id":385,"date":"2025-06-10T11:14:25","date_gmt":"2025-06-10T03:14:25","guid":{"rendered":"http:\/\/ideas.zhut.group\/?page_id=385"},"modified":"2025-06-11T15:18:18","modified_gmt":"2025-06-11T07:18:18","slug":"ab-initio-algorithms-development","status":"publish","type":"page","link":"http:\/\/ideas.zhut.group\/index.php\/ab-initio-algorithms-development\/","title":{"rendered":"ab initio Algorithms Development"},"content":{"rendered":"\n<p style=\"font-style:normal;font-weight:400\">Accuracy is the key for efficient inverse design based on first-principles calculations. As the developers of&nbsp;FHI-aims\u2014one of the most accurate first-principles software packages\u2014our team focuses on developing and implementing the most precise&nbsp;<em>ab initio<\/em>&nbsp;algorithms within it. These include: <\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li class=\"has-eb-garamond-font-family has-medium-font-size\">Accurate Exchange-Correlation Kernel <\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\">The Efficient Geometry Relaxation based on the Random-Phase Approximation (RPA) theory level. <\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\">The Basis Sets Extrapolation Scheme for the GW Calculations <\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\">Efficient Bethe-Salpeter Equation (BSE) Schemes<\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Accurate Defect Formation Energy Calculation Schemes <\/li>\n<\/ul>\n\n\n\n<figure class=\"wp-block-gallery has-nested-images columns-default is-cropped wp-block-gallery-1 is-layout-flex wp-block-gallery-is-layout-flex\">\n<figure class=\"wp-block-image aligncenter size-full has-custom-border is-style-default\"><img loading=\"lazy\" decoding=\"async\" width=\"2250\" height=\"1568\" data-id=\"492\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2.png\" alt=\"\" class=\"wp-image-492\" style=\"border-style:none;border-width:0px;border-radius:24px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2.png 2250w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2-300x209.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2-1024x714.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2-768x535.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2-1536x1070.png 1536w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JCTC-paper-2-2048x1427.png 2048w\" sizes=\"auto, (max-width: 2250px) 100vw, 2250px\" \/><\/figure>\n<\/figure>\n","protected":false},"excerpt":{"rendered":"<p>Accuracy is the key for efficient inverse design based  [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-385","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/385","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/comments?post=385"}],"version-history":[{"count":7,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/385\/revisions"}],"predecessor-version":[{"id":525,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/385\/revisions\/525"}],"wp:attachment":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/media?parent=385"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}