{"id":75,"date":"2026-03-29T17:59:07","date_gmt":"2026-03-29T08:59:07","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=75"},"modified":"2026-03-29T17:59:07","modified_gmt":"2026-03-29T08:59:07","slug":"%e6%9b%b4%e6%96%b0%e5%b1%a5%e6%ad%b4","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=75&lang=en","title":{"rendered":"Release note"},"content":{"rendered":"<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">New features<\/h2>\n<ul>\n<li>Metadynamics simulation<\/li>\n<li>Geometry optimization with Quick-min or FIRE method<\/li>\n<li>LSQ method for accelerating SCC convergence<\/li>\n<li>Interruption and restarting numerical Hessian calculation<\/li>\n<li>Numerical gradient calculation<\/li>\n<li>Treating extended Slater-Koster parameters and f-electrons<\/li>\n<li>DFTB+U approach for SCC calculation<\/li>\n<li>Onsite correction for SCC calculation<\/li>\n<li>D3H5 correction for F element<\/li>\n<li>MPI-based Broyden charge mixing for reducing memory usage<\/li>\n<li>Better efficiency of orbitally resolved SCC calculation<\/li>\n<li>Spline interpolation algorithm for orbitally resolved SCC calculation<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">Changed default setting<\/h2>\n<ul>\n<li>Threshold for scaling velocities in constant temperature MD simulation<br \/>\nOld: 100 K\u00a0 New: 10000 K<\/li>\n<li>Step size for numerical differentiation of DFTB parameterized integrals to obtain first and second derivatives<br \/>\nOld: Fixed (0.01 atomic unit) New: Adjustable parameter<\/li>\n<li>Step size for numerical differentiation of D3 gradient to obtain second derivatives<br \/>\nOld: Fixed (0.0001 atomic unit) New: A djustable parameter<\/li>\n<li>Reference Hubbard value to identify hydrogen in damped \u03b3-function<br \/>\nOld: Fixed (0.4195 atomic unit) New: A djustable parameter<\/li>\n<li>No use of disk I\/O for storing some intermediate data<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">Bug fixed<\/h2>\n<ul>\n<li>DFTB3 atom resolved energy<\/li>\n<li>Zero charge guess for open-shell system<\/li>\n<li>Hubbard derivative parameter check in orbitally resolved SCC calculation<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>New features Metadynamics simulation Geometry optimization with Quick-min or FIRE method LSQ method for accele &hellip; <a href=\"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=75&#038;lang=en\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;Release note&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"en_US","_original_post":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=73","footnotes":""},"class_list":["post-75","page","type-page","status-publish","hentry","en-US"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/75","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=75"}],"version-history":[{"count":1,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/75\/revisions"}],"predecessor-version":[{"id":76,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/75\/revisions\/76"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=75"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}