DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, Sunghwan | ko |
dc.contributor.author | Hong, Kwangwoo | ko |
dc.contributor.author | Kim, Jaewook | ko |
dc.contributor.author | Kim, Woo-Youn | ko |
dc.date.accessioned | 2015-06-04T06:15:03Z | - |
dc.date.available | 2015-06-04T06:15:03Z | - |
dc.date.created | 2015-05-28 | - |
dc.date.issued | 2015-01-07 | - |
dc.identifier.citation | The 9th International Conference on Computational Physics | - |
dc.identifier.uri | http://hdl.handle.net/10203/198818 | - |
dc.description.abstract | Recently, we developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange functions, a family of localized real-space basis sets sharing certain attributes, as a the comparison with the results of Gaussian basis sets. The accuracy of the basis set in the atomization energies, ionization energies, electron affinities, and static polarizabilities of the Lagrange-sinc basis set with a scaling factor smaller than 0.22 Bohr was comparable to that of aug-cc-pV5Z. In particular, it showed high accuracy with rapid convergence in describing density or orbital changes by an external electric field, while Gaussian basis sets require a large set of diffuse functions to achieve the same accuracy. We also implemented a selfinteraction free method based on KLI approximation into the code and am extending it for excited state calculations as well as accurate ground state calculations by incorporating the multi-configurational nature of many-electron systems. In this talk, we present details of our method and numerical results for ground and excited state calculations. | - |
dc.language | English | - |
dc.publisher | National University of Singapore | - |
dc.title | Performance of a DFT code using Lagrange-sinc basis set for ground and excited state calculations: Exact exchange and Multiconfiguration effects | - |
dc.type | Conference | - |
dc.type.rims | CONF | - |
dc.citation.publicationname | The 9th International Conference on Computational Physics | - |
dc.identifier.conferencecountry | SI | - |
dc.identifier.conferencelocation | National University of Singapore | - |
dc.contributor.localauthor | Kim, Woo-Youn | - |
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