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Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities.

Authors
  • Giesbertz, K J H
  • Gritsenko, O V
  • Baerends, E J
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
May 14, 2014
Volume
140
Issue
18
Identifiers
DOI: 10.1063/1.4867000
PMID: 24832325
Source
Medline
License
Unknown

Abstract

Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.

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