https://scholars.lib.ntu.edu.tw/handle/123456789/573493
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | Van Meer R., Gritsenko O., Chai J.-D. | en_US |
dc.contributor.author | JENG-DA CHAI | zz |
dc.creator | Van Meer R;Gritsenko O;Chai J.-D. | - |
dc.date.accessioned | 2021-07-28T03:10:29Z | - |
dc.date.available | 2021-07-28T03:10:29Z | - |
dc.date.issued | 2020 | - |
dc.identifier.issn | 24699926 | - |
dc.identifier.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092561302&doi=10.1103%2fPhysRevA.102.032815&partnerID=40&md5=7f59b82db77df80a8f447f63f0d01b1a | - |
dc.identifier.uri | https://scholars.lib.ntu.edu.tw/handle/123456789/573493 | - |
dc.description.abstract | A combined density and density-matrix functional method is proposed for the calculation of potential energy curves of molecular multibond dissociation. Its density-matrix part, a pair-density functional, efficiently approximates the ab initio pair density of the complete active space (CAS) method. The corresponding approximate on-top pair density Π is employed to correct for double counting in the correlation energy functional. The proposed ELS+ method, which augments the extended L?wdin-Shull (ELS) density-matrix functional with the Π-based scaled density functional, closely reproduces potential curves of the paradigmatic multibond dissociation in N2, H2O, and H2CO molecules calculated with the recently proposed CASΠDFT [CAS augmented with the Π-based scaled correlation correction of density functional theory (DFT)] method. Furthermore, with the additional correction for the intrafragment correlation between the broken-bond electrons, ELS++ reproduces well the benchmark potential curve of the N2 molecule by Lie and Clementi. ? 2020 American Physical Society. | - |
dc.relation.ispartof | Physical Review A | - |
dc.subject | Calculations; Curve fitting; Dissociation; Molecules; Potential energy; Quantum theory; Complete active space; Correlation corrections; Correlation energy; Density functionals; Dynamical correlations; Potential energy curves; Reduced-density matrix; Strong correlation; Density functional theory | - |
dc.title | Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description | en_US |
dc.type | journal article | en |
dc.identifier.doi | 10.1103/PhysRevA.102.032815 | - |
dc.identifier.scopus | 2-s2.0-85092561302 | - |
dc.relation.journalvolume | 102 | - |
dc.relation.journalissue | 3 | - |
item.openairetype | journal article | - |
item.fulltext | no fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_6501 | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | Physics | - |
crisitem.author.orcid | 0000-0002-3994-2279 | - |
crisitem.author.parentorg | College of Science | - |
顯示於: | 物理學系 |
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