Investigation of a Grid-Free Density Functional Theory (DFT) Approach Glaesemann, Kurt Gordon, Mark Gordon, Mark
dc.contributor.department Ames National Laboratory
dc.contributor.department Chemistry 2018-02-17T07:51:14.000 2020-06-30T01:19:22Z 2020-06-30T01:19:22Z Thu Jan 01 00:00:00 UTC 1998 1998-06-01
dc.description.abstract <p>Density functional theory(DFT) has gained popularity, because it can frequently give accurate energies and geometries. Because evaluating DFT integrals fully analytically is usually impossible, most implementations use numerical quadrature over grid points, which can lead to numerical instabilities. To avoid these instabilities, the Almlöf-Zheng (AZ) grid-free approach was developed. This approach involves application of the resolution of the identity (RI) to evaluate the integrals. The focus of the current work is on the implementation of the AZ approach into the electronic structure code GAMESS, and on the convergence of the resolution of the identity with respect to basis set in the grid-free approach. Both single point energies and gradients are calculated for a variety of functionals and molecules. Conventional atomic basis sets are found to be inadequate for fitting the RI, particularly for gradient corrected functionals. Further work on developing auxiliary basis set approaches is warranted.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 109 (1998): 9959, and may be found at doi:<a href="" target="_blank">10.1063/1.476494</a>.</p>
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dc.identifier archive/
dc.identifier.articleid 1342
dc.identifier.contextkey 7923527
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/331
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 23:38:43 UTC 2022
dc.source.uri 10.1063/1.476494
dc.subject.disciplines Chemistry
dc.subject.keywords Density functional theory
dc.subject.keywords Basis sets
dc.subject.keywords Electronic structure
dc.title Investigation of a Grid-Free Density Functional Theory (DFT) Approach
dc.type article
dc.type.genre article
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relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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