DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lim, Jaechang | ko |
dc.contributor.author | Choi, Sunghwan | ko |
dc.contributor.author | Kim, Jaewook | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2017-01-18T02:34:39Z | - |
dc.date.available | 2017-01-18T02:34:39Z | - |
dc.date.created | 2017-01-04 | - |
dc.date.created | 2017-01-04 | - |
dc.date.created | 2017-01-04 | - |
dc.date.issued | 2016-12 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.145, no.22 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/219603 | - |
dc.description.abstract | To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations. Published by AIP Publishing. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | NORM-CONSERVING PSEUDOPOTENTIALS | - |
dc.subject | MOLECULAR-EXCITATION ENERGIES | - |
dc.subject | EFFECTIVE POTENTIAL METHOD | - |
dc.subject | IMPROVED VIRTUAL ORBITALS | - |
dc.subject | LI-IAFRATE APPROXIMATION | - |
dc.subject | HARTREE-FOCK ORBITALS | - |
dc.subject | EIGENVALUE PROBLEMS | - |
dc.subject | HYDROGEN MOLECULE | - |
dc.subject | EXCITED-STATES | - |
dc.title | Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method | - |
dc.type | Article | - |
dc.identifier.wosid | 000391582700025 | - |
dc.identifier.scopusid | 2-s2.0-85006963178 | - |
dc.type.rims | ART | - |
dc.citation.volume | 145 | - |
dc.citation.issue | 22 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.4971786 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | NORM-CONSERVING PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR-EXCITATION ENERGIES | - |
dc.subject.keywordPlus | EFFECTIVE POTENTIAL METHOD | - |
dc.subject.keywordPlus | IMPROVED VIRTUAL ORBITALS | - |
dc.subject.keywordPlus | LI-IAFRATE APPROXIMATION | - |
dc.subject.keywordPlus | HARTREE-FOCK ORBITALS | - |
dc.subject.keywordPlus | EIGENVALUE PROBLEMS | - |
dc.subject.keywordPlus | HYDROGEN MOLECULE | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
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