DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Jaewook | ko |
dc.contributor.author | Hong, Kwangwoo | ko |
dc.contributor.author | Choi, Sunghwan | ko |
dc.contributor.author | Hwang, Sang-Yeon | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2016-04-20T06:11:35Z | - |
dc.date.available | 2016-04-20T06:11:35Z | - |
dc.date.created | 2015-05-22 | - |
dc.date.created | 2015-05-22 | - |
dc.date.issued | 2015-12 | - |
dc.identifier.citation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.47, pp.31434 - 31443 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10203/205150 | - |
dc.description.abstract | We developed a program code of configuration interaction singles (CIS) based on a numerical grid method. We used Kohn-Sham (KS) as well as Hartree-Fock (HF) orbitals as a reference configuration and Lagrange-sinc functions as a basis set. Our calculations show that KS-CIS is more cost-effective and more accurate than HF-CIS. The former is due to the fact that the non-local HF exchange potential greatly reduces the sparsity of the Hamiltonian matrix in grid-based methods. The latter is because the energy gaps between KS occupied and virtual orbitals are already closer to vertical excitation energies and thus KS-CIS needs small corrections, whereas HF results in much larger energy gaps and more diffuse virtual orbitals. KS-CIS using the Lagrange-sinc basis set also shows a better or a similar accuracy to smaller orbital space compared to the standard HF-CIS using Gaussian basis sets. In particular, KS orbitals from an exact exchange potential by the Krieger-Li-Iafrate approximation lead to more accurate excitation energies than those from conventional (semi-) local exchange-correlation potentials. | - |
dc.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject | LI-IAFRATE APPROXIMATION | - |
dc.subject | POTENTIAL-ENERGY CURVES | - |
dc.subject | COMPUTATIONAL DESIGN | - |
dc.subject | EIGENVALUE PROBLEMS | - |
dc.subject | HYDROGEN MOLECULE | - |
dc.subject | STATES | - |
dc.subject | CATALYSTS | - |
dc.title | Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals | - |
dc.type | Article | - |
dc.identifier.wosid | 000365410100008 | - |
dc.identifier.scopusid | 2-s2.0-84948453498 | - |
dc.type.rims | ART | - |
dc.citation.volume | 17 | - |
dc.citation.issue | 47 | - |
dc.citation.beginningpage | 31434 | - |
dc.citation.endingpage | 31443 | - |
dc.citation.publicationname | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1039/C5CP00352K | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject.keywordPlus | LI-IAFRATE APPROXIMATION | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY CURVES | - |
dc.subject.keywordPlus | COMPUTATIONAL DESIGN | - |
dc.subject.keywordPlus | EIGENVALUE PROBLEMS | - |
dc.subject.keywordPlus | HYDROGEN MOLECULE | - |
dc.subject.keywordPlus | STATES | - |
dc.subject.keywordPlus | CATALYSTS | - |
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