Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

TitleValidation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability
Publication TypeJournal Article
Year of Publication2011
AuthorsShedge, SV, Pal, S, Koester, AM
JournalChemical Physics Letters
Volume510
Issue4-6
Pagination185-190
Date PublishedJUL
ISSN0009-2614
Abstract

Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P-4; CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology. (C) 2011 Elsevier B. V. All rights reserved.

DOI10.1016/j.cplett.2011.05.032
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)2.337
Divison category: 
Physical and Materials Chemistry