| Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory. | |
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MedLine Citation:
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PMID: 17228937 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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We report implementations and results of time-dependent density functional calculations (i) of the frequency-dependent magnetic dipole-magnetic dipole polarizability, (ii) of the (observable) translationally invariant linear magnetic response, and (iii) of a linear intensity differential (LID) which includes the dynamic dipole magnetizability. The density functional calculations utilized density fitting. For achieving gauge-origin independence we have employed time-periodic magnetic-field-dependent basis functions as well as the dipole velocity gauge, and have included explicit density-fit related derivatives of the Coulomb potential. We present the results of calculations of static and dynamic magnetic dipole-magnetic dipole polarizabilities for a set of small molecules, the LID for the SF6 molecule, and dispersion curves for M-hexahelicene of the origin invariant linear magnetic response as well as of three dynamic polarizabilities: magnetic dipole-magnetic dipole, electric dipole-electric dipole, and electric dipole-magnetic dipole. We have also performed comparison of the linear magnetic response and magnetic dipole-magnetic dipole polarizability over a wide range of frequencies for H2O and SF6. |
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Authors:
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Mykhaylo Krykunov; Jochen Autschbach |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 126 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2007 Jan |
Date Detail:
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Created Date: 2007-01-18 Completed Date: 2007-03-20 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 024101 Citation Subset: - |
Affiliation:
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Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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