Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability
Title | Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability |
Publication Type | Journal Article |
Year of Publication | 2011 |
Authors | Shedge, SV, Pal, S, Koester, AM |
Journal | Chemical Physics Letters |
Volume | 510 |
Issue | 4-6 |
Pagination | 185-190 |
Date Published | JUL |
ISSN | 0009-2614 |
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. |
DOI | 10.1016/j.cplett.2011.05.032 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 2.337 |