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Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets

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IRMLER, Andreas, Asbjörn M. BUROW, Fabian PAULY, 2018. Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets. In: Journal of chemical theory and computation. 14(9), pp. 4567-4580. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.8b00122

@article{Irmler2018-09-11Robus-43128, title={Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets}, year={2018}, doi={10.1021/acs.jctc.8b00122}, number={9}, volume={14}, issn={1549-9618}, journal={Journal of chemical theory and computation}, pages={4567--4580}, author={Irmler, Andreas and Burow, Asbjörn M. and Pauly, Fabian} }

<rdf:RDF xmlns:dcterms="" xmlns:dc="" xmlns:rdf="" xmlns:bibo="" xmlns:dspace="" xmlns:foaf="" xmlns:void="" xmlns:xsd="" > <rdf:Description rdf:about=""> <dcterms:title>Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets</dcterms:title> <dc:creator>Burow, Asbjörn M.</dc:creator> <dc:contributor>Burow, Asbjörn M.</dc:contributor> <dc:date rdf:datatype="">2018-08-28T08:31:36Z</dc:date> <dcterms:available rdf:datatype="">2018-08-28T08:31:36Z</dcterms:available> <dcterms:abstract xml:lang="eng">In this work, we present a robust implementation of the periodic Fock exchange for atom-centered Gaussian-type orbitals (GTOs). We discuss the divergence, appearing in the formulation of the periodic Fock exchange in the case of a finite number of k-points, and compare two schemes that remove it. These are the minimum image convention (MIC) and the truncated Coulomb interaction (TCI) that we use here in combination with k-meshes. We observe artifacts in four-center integrals of GTOs, when evaluated in the TCI scheme. They carry over to the exchange and density matrices of Hartree-Fock calculations for TCI but are absent in MIC. At semiconducting and insulating systems, we show that both MIC and TCI yield the same energies for a sufficiently large supercell or k-mesh, but the self-consistent field algorithm is more stable for MIC. We therefore conclude that the MIC is superior to TCI and validate our implementation by comparing not only to other GTO-based calculations but also by demonstrating excellent agreement with results of plane-wave codes for sufficiently large Gaussian basis sets.</dcterms:abstract> <dspace:isPartOfCollection rdf:resource=""/> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <bibo:uri rdf:resource=""/> <dcterms:issued>2018-09-11</dcterms:issued> <dcterms:isPartOf rdf:resource=""/> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:creator>Pauly, Fabian</dc:creator> <dc:contributor>Irmler, Andreas</dc:contributor> <dc:creator>Irmler, Andreas</dc:creator> <dc:contributor>Pauly, Fabian</dc:contributor> <dc:language>eng</dc:language> </rdf:Description> </rdf:RDF>

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