DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lim, Jaechang | ko |
dc.contributor.author | Choi, Sunghwan | ko |
dc.contributor.author | Kang, Sungwoo | ko |
dc.contributor.author | Kim, Jaewook | ko |
dc.contributor.author | Hong, Kwangwoo | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2016-11-09T01:29:42Z | - |
dc.date.available | 2016-11-09T01:29:42Z | - |
dc.date.created | 2016-06-22 | - |
dc.date.created | 2016-06-22 | - |
dc.date.issued | 2016-10 | - |
dc.identifier.citation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.19, pp.1397 - 1403 | - |
dc.identifier.issn | 0020-7608 | - |
dc.identifier.uri | http://hdl.handle.net/10203/213452 | - |
dc.description.abstract | We introduced an efficient initial guess method, namely the grid-cutting, which is specialized for grid-based density functional theory (DFT) calculations. It produces initial density and orbitals through pre-DFT calculations in an inner simulation box made by cutting out the outer region of a full-size one. To assess its performance, we carried out DFT calculations for small molecules included in the G2-1 set and two large molecules with various combinations of mixing and diagonalization conditions, relative size of the inner box, and grid spacing. For all cases, the grid-cutting method was more efficient than conventional ones such as extended Huckel, superposition of atomic densities, and linear combination of atomic orbitals. For instance, it was about 20% faster in computational time and about 45% smaller in the number of self-consistent-field cycles than the superposition of atomic densities because it provided high-quality initial density and orbitals closer to the corresponding fully converged values. In addition, it showed good performance for non-Coulombic model systems such as harmonic oscillator. | - |
dc.language | English | - |
dc.publisher | WILEY-BLACKWELL | - |
dc.subject | CONVERGENCE ACCELERATION | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | EIGENVALUE PROBLEMS | - |
dc.subject | SCF CALCULATIONS | - |
dc.subject | EXTENDED HUCKEL | - |
dc.subject | ALGORITHM | - |
dc.subject | APPROXIMATION | - |
dc.subject | EIGENSOLVERS | - |
dc.subject | SEQUENCES | - |
dc.subject | ORBITALS | - |
dc.title | Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations | - |
dc.type | Article | - |
dc.identifier.wosid | 000383286300002 | - |
dc.identifier.scopusid | 2-s2.0-84978251011 | - |
dc.type.rims | ART | - |
dc.citation.volume | 116 | - |
dc.citation.issue | 19 | - |
dc.citation.beginningpage | 1397 | - |
dc.citation.endingpage | 1403 | - |
dc.citation.publicationname | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - |
dc.identifier.doi | 10.1002/qua.25193 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | grid method | - |
dc.subject.keywordAuthor | initial guess | - |
dc.subject.keywordPlus | CONVERGENCE ACCELERATION | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | EIGENVALUE PROBLEMS | - |
dc.subject.keywordPlus | SCF CALCULATIONS | - |
dc.subject.keywordPlus | EXTENDED HUCKEL | - |
dc.subject.keywordPlus | ALGORITHM | - |
dc.subject.keywordPlus | APPROXIMATION | - |
dc.subject.keywordPlus | EIGENSOLVERS | - |
dc.subject.keywordPlus | SEQUENCES | - |
dc.subject.keywordPlus | ORBITALS | - |
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