Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method
| dc.contributor.author | Zahariev, Federico | |
| dc.contributor.author | Gordon, Mark | |
| dc.contributor.department | Chemistry | |
| dc.date | 2018-02-17T08:50:52.000 | |
| dc.date.accessioned | 2020-06-30T01:21:22Z | |
| dc.date.available | 2020-06-30T01:21:22Z | |
| dc.date.copyright | Wed Jan 01 00:00:00 UTC 2014 | |
| dc.date.issued | 2014-01-01 | |
| dc.description.abstract | <p>This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.</p> | |
| dc.description.comments | <p>The following article appeared in <em>Journal of Chemical Physics</em> 140 (2014): 18A523, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.4867271" target="_blank">10.1063/1.4867271</a>.</p> | |
| dc.format.mimetype | application/pdf | |
| dc.identifier | archive/lib.dr.iastate.edu/chem_pubs/594/ | |
| dc.identifier.articleid | 1605 | |
| dc.identifier.contextkey | 7948073 | |
| dc.identifier.s3bucket | isulib-bepress-aws-west | |
| dc.identifier.submissionpath | chem_pubs/594 | |
| dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/15067 | |
| dc.language.iso | en | |
| dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/594/2014_Gordon_NonlinearResponse.pdf|||Sat Jan 15 01:04:07 UTC 2022 | |
| dc.source.uri | 10.1063/1.4867271 | |
| dc.subject.disciplines | Chemistry | |
| dc.subject.keywords | Multiphoton processes | |
| dc.subject.keywords | Solvents | |
| dc.subject.keywords | Polarization | |
| dc.subject.keywords | Density functional theory | |
| dc.subject.keywords | Polarizability | |
| dc.title | Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method | |
| dc.type | article | |
| dc.type.genre | article | |
| dspace.entity.type | Publication | |
| relation.isAuthorOfPublication | 1a5927c0-5a5f-440e-86e0-9da8dc6afda0 | |
| relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 |
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