File Download
  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme

TitleEvaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme
Authors
Issue Date2007
Citation
Journal of Chemical Physics, 2007, v. 127, n. 8 How to Cite?
AbstractA new method is developed to calculate the optical tensors of large systems based on available wave function correlation approaches (e.g., the coupled cluster ansatz) in the framework of the incremental scheme. The convergence behaviors of static first- and second-order polarizabilities with respect to the order of the incremental expansion are examined and discussed for the model system Ga4 As4 H18. The many-body increments of optical tensors originate from the dipole-dipole coupling effects and the corresponding contributions to the incremental expansion are compared among local domains with different distances and orientations. The weight factors for increments of optical tensors are found to be tensorial in accordance with the structural symmetry as well as the polarization and the external electric field directions. The long-term goal of the proposed approach is to incorporate the sophisticated molecular correlation methods into the accurate wave function calculation of optical properties of large compounds or even crystals. © 2007 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/230788
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorYang, Jun-
dc.contributor.authorDolg, Michael-
dc.date.accessioned2016-09-01T06:06:48Z-
dc.date.available2016-09-01T06:06:48Z-
dc.date.issued2007-
dc.identifier.citationJournal of Chemical Physics, 2007, v. 127, n. 8-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/230788-
dc.description.abstractA new method is developed to calculate the optical tensors of large systems based on available wave function correlation approaches (e.g., the coupled cluster ansatz) in the framework of the incremental scheme. The convergence behaviors of static first- and second-order polarizabilities with respect to the order of the incremental expansion are examined and discussed for the model system Ga4 As4 H18. The many-body increments of optical tensors originate from the dipole-dipole coupling effects and the corresponding contributions to the incremental expansion are compared among local domains with different distances and orientations. The weight factors for increments of optical tensors are found to be tensorial in accordance with the structural symmetry as well as the polarization and the external electric field directions. The long-term goal of the proposed approach is to incorporate the sophisticated molecular correlation methods into the accurate wave function calculation of optical properties of large compounds or even crystals. © 2007 American Institute of Physics.-
dc.languageeng-
dc.relation.ispartofJournal of Chemical Physics-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleEvaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme-
dc.typeArticle-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.2759201-
dc.identifier.scopuseid_2-s2.0-34548416778-
dc.identifier.volume127-
dc.identifier.issue8-
dc.identifier.spagenull-
dc.identifier.epagenull-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats