Calculating excitation energies by extrapolation along adiabatic connections

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Calculating excitation energies by extrapolation along adiabatic connections

Elisa Rebolini,1,2,4,* Julien Toulouse,1,2,† Andrew M. Teale,3,4,‡ Trygve Helgaker,4,§ and Andreas Savin1,2,∥ 1Sorbonne Universités, UPMC Université Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France 2CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France 3School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom 4...

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Excitation energies along a range-separated adiabatic connection.

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Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections

We study nonlinear adiabatic connection paths in density-functional theory using modified electron–electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allow us to define short-range exchange–correlation potentials and short-range local exchange–correlation energies per particle which we have calculated accurately for the...

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Calculating excitation energies with the help of cumulants

Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are suitable for various approximation schemes, e.g., projection techniques. The explicit use of cumulants ensures size consistency in all approximations. The theor...

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Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation.

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ژورنال

عنوان ژورنال: Physical Review A

سال: 2015

ISSN: 1050-2947,1094-1622

DOI: 10.1103/physreva.91.032519