Results 321 to 330 of about 827,605 (367)
Some of the next articles are maybe not open access.
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.
Denis Jacquemin +4 more
openaire +5 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 ...
Zeng-hui Yang +2 more
openaire +3 more sources
Linear-response time-dependent density functional theory with stochastic range-separated hybrids.
Journal of Chemical Theory and Computation, 2020Generalized Kohn-Sham density functional theory (GKS-DFT) is a popular computational tool for the ground-state of extended systems, particularly within range-separated hybrid (RSH) functionals that capture the long-range electronic interaction ...
Xu Zhang +4 more
semanticscholar +1 more source
Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory
, 2020Investigations of the ground and excited states absorption are very important for the development of advanced optical limiters.
X. Sheng +7 more
semanticscholar +1 more source
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 +3 more
semanticscholar +1 more source
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 +3 more
semanticscholar +1 more source
Applications of Time-Dependent Density Functional Theory
Physica Scripta, 2004The 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 +3 more sources
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. +5 more
openaire +2 more sources
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 ...
openaire +2 more sources
Ultrasoft pseudopotentials in time-dependent density-functional theory
The Journal of Chemical Physics, 2007We describe an efficient formulation allowing the use of ultrasoft pseudopotentials (USPPs) in plane wave based time-dependent density-functional theory. The practical steps required to implement USPP functionality within real time propagation schemes and linear-response schemes based on Lanczos algorithms are provided.
Brent G. Walker, Ralph Gebauer
openaire +4 more sources