Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities
- Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)
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 H{sub 2} 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.
- OSTI ID:
- 22253481
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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