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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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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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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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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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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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Current-density-functional theory for time-dependent systems
Physical Review A, 1985It is proved that the mapping, time-dependent potential \ensuremath{\rightarrow} time-dependent density, is not invertible, in general, over the class of all potentials expandable in a Taylor series with respect to time coordinates. However, an invertible mapping does exist between the time-dependent potential and time-dependent current density.
, Xu, , Rajagopal
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Time-Dependent Density Functional Theory for Spin Dynamics
2018With the development of ultrashort sub-picosecond laser pulses, the last two decades have witnessed the emergence of a new field of magnetism, namely, femtomagnetism. This consists of controlling the magnetic interactions by using purely optical stimuli at sub-picosecond timescales, where both the exchange interaction and the magnetic anisotropy cannot
Elliott, P. +5 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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Causality and Symmetry in Time-Dependent Density-Functional Theory
Physical Review Letters, 1998We resolve an existing paradox regarding the causality and symmetry properties of response functions within time-dependent density-functional theory. We do this by defining a new action functional within the Keldysh formalism. By functional differentiation the new functional leads to response functions which are symmetric in the Keldysh time contour ...
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