{"id":21,"date":"2021-06-28T10:53:39","date_gmt":"2021-06-28T09:53:39","guid":{"rendered":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/?page_id=21"},"modified":"2021-08-23T12:10:43","modified_gmt":"2021-08-23T11:10:43","slug":"program","status":"publish","type":"page","link":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/?page_id=21","title":{"rendered":"Program"},"content":{"rendered":"\n
Mark E Casida,<\/td>Density-Functional Theory (DFT) for Chemical Physicists\/Physical Chemists \u2013 Workbook Number 1 (Abraham\u2019s Workbook)<\/td><\/tr>
Mays\u00e1 Yusef Buey<\/td>New DFTB\/MM (QM\/MM) Hybrid Method in deMonNano : implementation, benchmarks and first applications.<\/td><\/tr>
Mathias Rapacioli<\/td>The threshold algorithm : Implementation in deMonNano and application to gold clusters<\/td><\/tr>
Dennis R Salahub<\/td>deMon Quo Vadis<\/td><\/tr>
Jean Deviers<\/td>Ab initio derivation of flavin hyperfine interactions in the protein magnetosensor cryptochrome.<\/td><\/tr>
Jesus Villalobos<\/td>Efficient diagonalization-free self-consistent field approach<\/td><\/tr>
Baojing Zhou<\/td>Why heptakis(2,3\u2011di\u2011O\u2011acetyl)\u2011\u03b2\u2011cyclodextrin can separate terbutaline enantiomers better than \u03b2\u2011cyclodextrin: nonbonding and hydrophobic interactions<\/td><\/tr>
Nicolas Cinq<\/td>Optimization of SCC-DFTB potential to model aqueous systems : from liquid water to gas hydrates.<\/td><\/tr>
Lars G. M. Petterson<\/td>X-ray Emission Spectroscopy \u2013 A Genetic Algorithm to Disentangle Core-Hole-Induced Dynamics<\/td><\/tr>
Galindo-Uribe<\/td>First-principle study of the structures, growth pattern, and properties of the (PtCu),n, n=1, …9, clusters<\/td><\/tr>
Luis I. Hern\u00e1ndez Segura<\/td>Auxiliary density z-vector method<\/td><\/tr>
Gerald Geudtner<\/td>Technical advances in the deMon2k code<\/td><\/tr>
Adri\u00e1n A. M. Carranza<\/td>Symmetry-adapted Coulomb fitting implementation<\/td><\/tr>
Juan Diego Samaniego-Rojas<\/td>Recent developements in the QM\/MM branch of deMon2k<\/td><\/tr>
Carine Clavagu\u00e9ra<\/td>Investigation on the adsorption geometry of organic compounds on the surface of gold nanoparticles<\/td><\/tr>
Francisco A Delesma<\/td>Self-consistent auxiliary density perturbation theory<\/td><\/tr>
Xingchen Liu<\/td>The Mechanism of Coke Hydrogenation Revealed by a DFTB based Nanoreactor Approach<\/td><\/tr>
Sapana V. Shedge<\/td>mproved Theoretical Methods for Simulation of Optical Spectra in Condensed Phase<\/td><\/tr>
Andreas M. K\u00f6ster<\/td>Development Report on deMon2k Version 6.1<\/td><\/tr>
Aur\u00e9lien de la Lande<\/td>Recent developements and applications of Real-Time Time-Dependent Auxiliary DFT<\/td><\/tr>
Reza Omidyan<\/td>Interaction of small ligands to Ferric Heme: An experimental and DFT theoretical study<\/td><\/tr>
Angela Parise<\/td>On the role of radical-SAM enzyme Viperin by advanced computational approaches<\/td><\/tr>
Maicon Louren\u00e7o<\/td>Active leaning for efficient global optimization of atomic clusters and materials \u2013 progress and outlook<\/td><\/tr>
Helio Duarte<\/td>Accurate SCC-DFTB parameterization for bulk water \u2013 Applications to water\/gibbsite modeling.<\/td><\/tr>
Tzonka Mineva<\/td>QM\/MM for zeolitic materials<\/td><\/tr>
Kevin Oswaldo P\u00e9rez Becerra<\/td>Implementation of scalar relativistic effects in deMon2k<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

Round Tables<\/h2>\n\n\n\n

We plan various round tables on the following topics Bringing machine learning and GPU in deMon programs – DFT(B) energy calculations minimization without diagonalizations – QM\/MM free-energy sampling, periodic boundary conditions … – Version management of deMon codes, programming experience… .<\/em><\/p>\n\n\n\n

Please let us know in advance if you wish to contribute with a few slides by emailing the organizers or when registering to the wk. <\/p>\n","protected":false},"excerpt":{"rendered":"

Mark E Casida, Density-Functional Theory (DFT) for Chemical Physicists\/Physical Chemists \u2013 Workbook Number 1 (Abraham\u2019s Workbook) Mays\u00e1 Yusef Buey New DFTB\/MM (QM\/MM) Hybrid Method in deMonNano : implementation, benchmarks and first applications. Mathias Rapacioli The threshold algorithm : Implementation in… <\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/pages\/21"}],"collection":[{"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=21"}],"version-history":[{"count":6,"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/pages\/21\/revisions"}],"predecessor-version":[{"id":181,"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=\/wp\/v2\/pages\/21\/revisions\/181"}],"wp:attachment":[{"href":"http:\/\/www.20thDeMonDevelopersWK.universite-paris-saclay.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=21"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}