Results 141 to 150 of about 692,789 (165)

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.

Journal of the American Chemical Society, 2004
It is well-known that time-dependent density functional theory (TDDFT) yields substantial errors for the excitation energies of charge-transfer (CT) excited states, when approximate standard exchange-correlation (xc) functionals are used, for example ...
A. Dreuw, M. Head‐Gordon
semanticscholar   +1 more source

Time-Dependent Density-Functional Theory

1990
Publisher 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, Walter Kohn
openaire   +2 more sources

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.

Journal of Chemical Physics, 2006
In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model.
G. Scalmani, M. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone   +5 more
semanticscholar   +1 more source

Applications of Time-Dependent Density Functional Theory

Physica Scripta, 2004
The progress of experimental techniques makes more and more precise measurements available. Their interpretation requires improved theoretical tools. The time-dependent density functional theory (TDDFT) allows to study electronic excitations involved in spectroscopic experiments, possibly conserving a computational effort comparable to that of ground ...
openaire   +5 more sources

Dye chemistry with time-dependent density functional theory

Phys. Chem. Chem. Phys., 2014
We present a representative panel of TD-DFT applications in the colour chemistry field.
Denis Jacquemin, Denis Jacquemin, Carlo Adamo, Carlo Adamo, Adèle D. Laurent   +4 more
openaire   +6 more sources

Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory

, 2020
Investigations of the ground and excited states absorption are very important for the development of advanced optical limiters.
X. Sheng, Hongjuan Zhu, Kai Yin, Jichao Chen, Jian Wang, Chunrui Wang, Junfeng Shao, Fei Chen   +7 more
semanticscholar   +1 more source

Excitons in Time-Dependent Density-Functional Theory

2014
This 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 ...
Zeng-hui Yang, Zeng-hui Yang, Carsten A. Ullrich   +2 more
openaire   +3 more sources

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix.

Journal of Chemical Physics, 2018
The use of the mixed reference (MR) reduced density matrix, which combines reduced density matrices of the MS = +1 and -1 triplet-ground states, is proposed in the context of the collinear spin-flip-time-dependent density functional theory (SF-TDDFT ...
Seunghoon Lee, M. Filatov, Sangyoub Lee, C. Choi   +3 more
semanticscholar   +1 more source

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

, 2003
The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory
A. Dreuw, J. L. Weisman, M. Head‐Gordon   +2 more
semanticscholar   +1 more source

Time-Dependent Density Functional Theory for Spin Dynamics [PDF]

, 2018
With 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., Stamenova, M., Simoni, J., Sharma, S., Sanvito, S., Gross, E.   +5 more
openaire   +2 more sources