Document Detail


Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.
MedLine Citation:
PMID:  17228937     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
Mykhaylo Krykunov; Jochen Autschbach
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  126     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2007 Jan 
Date Detail:
Created Date:  2007-01-18     Completed Date:  2007-03-20     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  024101     Citation Subset:  -    
Affiliation:
Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.
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