Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms
نویسندگان
چکیده
منابع مشابه
Real-time linear response for time-dependent density-functional theory.
We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave funct...
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Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange-correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the...
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Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)]...
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We employ the density matrix renormalization group to construct the exact time-dependent exchange-correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange-correlation potential which is built up instantly after switching on the voltage. Our result demonstrates the fundamental difficulties of trans...
متن کاملBootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory.
A new parameter-free approximation for the exchange-correlation kernel f(xc) of time-dependent density-functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response, as well as an approximate expression for f(xc) in terms of the dielectric function, are solved together self-consistently, leading to a simple parameter-free kernel. We a...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2013
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.88.052507