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Memory in Time-Dependent Density Functional Theory
Physical Review Letters, 2002Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T, Maitra +2 more
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Time-dependent density functional theory
1986Time-dependent density functional theory (TDDFT) has developed rapidly since its beginnings in 1984 [472, 473].
R. M. Dreizler, H. Köhl
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Density-functional theory for time-dependent systems
Physical Review A, 1987The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev. A 31, 2682 (1985)] are addressed, within the imposition of natural boundary conditions of vanishing density and potential at infinity.
, Dhara, , Ghosh
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Derivative Discontinuities in Time-Dependent Density-Functional Theory
Physical Review Letters, 2005Based on the Runge-Gross theorem for ensembles we investigate the influence of particle-number-changes on the exchange-correlation potential in time-dependent density-functional theory. We show that the potential changes discontinuously when the particle number crosses an integer value.
Mundt, M., Kümmel, S.
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Time-Dependent Density-Functional Theory
1990Publisher Summary Density functional theory for stationary states or ensembles is a formulation of many-body theory in terms of the particle density. Time-dependent density functional theory as a complete formalism is of more recent origin, although a time-dependent version.
E.K.U. Gross, W. Kohn
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Excitons in Time-Dependent Density-Functional Theory
2014This chapter gives an overview of the description of the optical and dielectric properties of bulk insulators and semiconductors in time-dependent density-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding ...
Carsten A, Ullrich, Zeng-hui, Yang
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Time-dependent density-matrix-functional theory
Physical Review A, 2007Although good progress has been made in the calculation of correlation energies from total energy expressions which are implicit functionals of the one-particle reduced density matrix, and explicit functionals of the natural orbitals (NOs) and their occupation numbers, a formulation of the calculation of excitation energies in this so-called density ...
Pernal, K.D. +2 more
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Time-Dependent Density-Functional Theory
1998The static Kohn-Sham theory of many-particle systems is basically unsuitable for the description of time-dependent electronic phenomena. (The few exceptions rely on the approximate description of electronic excitation energies, a procedure fraught with difficulties as described in a previous chapter.) In this chapter we introduce the time-dependent ...
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Cubic response functions in time-dependent density functional theory
The Journal of Chemical Physics, 2005We present density-functional theory for time-dependent response functions up to and including cubic response. The working expressions are derived from an explicit exponential parametrization of the density operator and the Ehrenfest principle, alternatively, the quasienergy ansatz.
Branislav, Jansik +4 more
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Dye chemistry with time-dependent density functional theory
Phys. Chem. Chem. Phys., 2014We present a representative panel of TD-DFT applications in the colour chemistry field.
Laurent, Adele D. +2 more
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