Adiabatic generalized gradient approximation kernel in time-dependent density functional theory
نویسندگان
چکیده
منابع مشابه
Adiabatic approximation in nonperturbative time-dependent density-functional theory.
We construct the exact exchange-correlation potential of time-dependent density-functional theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field double ionization of the Helium atom these two potentials are virtually identical. Thus, memory effects play a negligible role in this paradigm process of nonlinear, nonperturbative electron dynamics. We identif...
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Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero ord...
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Time-dependent density-functional theory in the adiabatic approximation has been very successful for calculating excitation energies in molecular systems. This paper studies nonadiabatic effects for excitation energies, using the current-density functional of Vignale and Kohn [Phys. Rev. Lett. 77, 2037 (1996)]. We derive a general analytic expression for nonadiabatic corrections to excitation e...
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Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential V(xc)(r,t). An exact (i.e., nonadiabatic) extension of the ground-state LDA into the dynamical regime leads to a V(xc)(r,t) with a memory, which causes the electron dynamics to become dissipative. To illustrate and explain th...
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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 B
سال: 2019
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.99.035151