Results 221 to 230 of about 124,317 (258)
Some of the next articles are maybe not open access.
Pseudospectral time-dependent density functional theory
The Journal of Chemical Physics, 2008Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Chaehyuk, Ko +4 more
openaire +2 more sources
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
openaire +2 more sources
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
openaire +2 more sources
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.
openaire +3 more sources
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
openaire +2 more sources
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
openaire +2 more sources
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
openaire +4 more sources
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
openaire +1 more source
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
openaire +1 more source
General excitations in time-dependent density functional theory
The Journal of Chemical Physics, 2007A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state. The proposed approach combines generalized orbital excitation operators designed to generate excited states which have well-defined multiplicities ...
Olav, Vahtras, Zilvinas, Rinkevicius
openaire +2 more sources