DC Field | Value | Language |
---|---|---|
dc.contributor.author | 강성우 | ko |
dc.contributor.author | 김우연 | ko |
dc.date.accessioned | 2020-01-07T01:21:06Z | - |
dc.date.available | 2020-01-07T01:21:06Z | - |
dc.date.created | 2019-12-30 | - |
dc.date.issued | 2019-01-30 | - |
dc.identifier.citation | 2019 Molecular Simulation Workshop | - |
dc.identifier.uri | http://hdl.handle.net/10203/270908 | - |
dc.description.abstract | Density functional theory (DFT) is one of the most widely used quantum chemistry method for cost-efficient calculations of solid and molecules. While most commonly used basis sets are atom-centered Gaussian-type basis set for molecules or plane wave basis set for solids with periodic boundary conditions, real-space grid based DFT calculations are emerging recently. Our group released the beta version of quantum chemistry package with real-space Lagrange-sinc basis set, called ACE-Molecule, available at https://gitlab.com/aceteam.kaist/ACE-Molecule with GPL version 3 license. This package supports including, but not limited to the density functional theory (DFT) calculations and time-dependent density functional theory (TD-DFT) calculations. Exact exchange and hybrid functionals are treated via local Krieger-Li-Iafrate potential. We first present the method of eliminating egg-box effect, which is essential phenomenon when using real-space grid basis set. Then we present the basis set convergence on TD-DFT calculations. Finally, performance of TD-DFT excited state calculations using Gaussian approximated range-separated hybrid, called LC-wPBE(2Gau, KLI), will be presented. | - |
dc.language | Korean | - |
dc.publisher | KAIST,서울대학교,서강대학교 | - |
dc.title | Performance of Range-Separated hybrid DFT calculations on real-space Lagrange-sinc basis | - |
dc.type | Conference | - |
dc.type.rims | CONF | - |
dc.citation.publicationname | 2019 Molecular Simulation Workshop | - |
dc.identifier.conferencecountry | KO | - |
dc.identifier.conferencelocation | 하이원리조트 | - |
dc.contributor.localauthor | 김우연 | - |
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