{"id":4285,"date":"2025-03-11T22:49:28","date_gmt":"2025-03-11T19:49:28","guid":{"rendered":"https:\/\/icnaam.org\/?p=4285"},"modified":"2025-04-29T21:04:57","modified_gmt":"2025-04-29T18:04:57","slug":"29-title-introducing-asymmetric-and-gradient-self-consistent-field-methods-to-optimize-single-determinant-wave-functions-for-ground-state-molecular-structure-calculations","status":"publish","type":"post","link":"https:\/\/icnaam.org\/29-title-introducing-asymmetric-and-gradient-self-consistent-field-methods-to-optimize-single-determinant-wave-functions-for-ground-state-molecular-structure-calculations\/","title":{"rendered":"29) Title: \u00a0Introducing Algebraic Geometry Based Self-Consistent Field Method ToOptimize Single Determinant Wave Functions For Ground And Excited StateMolecular Structure Calculations"},"content":{"rendered":"\n

Organizers: Sandor Kristyan, senior reserach advisor, Research Centre for Natural Sciences, (HUN-REN RCNS), H-1117 Budapest, Magyar Tud\u00f3sok k\u00f6r\u00fatja 2, Hungary<\/h4>\n\n\n\n

Email: kristyan.sandor@ttk.mta.hu<\/a>, kristyan.sandor@ttk.hu<\/a><\/p>\n\n\n\n

The SCF convergence part of the HF-SCF method has been replaced by finding the stationary points of the electronic energy functional with Lagrange multipliers for ortho-normality constraints – which is a 4th order multivariable polynomial of the LCAO coefficients and Lagrange multipliers – directly with the help of Groebner basis in Buchberger\u2019s algorithm, an algebraic geometry device. One-determinant approximations of ground and excited states are calculated for some molecular systems in the demonstrations with different multiplicity. The relation of our algorithm to the KS-DFT algorithm is also commented.<\/p>\n\n\n\n



<\/p>\n\n\n\n

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

Organizers: Sandor Kristyan, senior reserach advisor, Research Centre for Natural Sciences, (HUN-REN RCNS), H-1117 Budapest, Magyar Tud\u00f3sok k\u00f6r\u00fatja 2, Hungary […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"footnotes":""},"categories":[1],"tags":[],"class_list":["post-4285","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/posts\/4285","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/comments?post=4285"}],"version-history":[{"count":3,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/posts\/4285\/revisions"}],"predecessor-version":[{"id":4364,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/posts\/4285\/revisions\/4364"}],"wp:attachment":[{"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/media?parent=4285"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/categories?post=4285"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/icnaam.org\/wp-json\/wp\/v2\/tags?post=4285"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}