Quasiparticle density-matrix representation of nonlinear time-dependent density-functional response functions

Adiabatic approximation of time-dependent density matrix functional response theory.

Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero ord...

Localized-density-matrix implementation of time-dependent density-functional theory

Density-matrix representation of nonadiabatic couplings in time-dependent density functional „TDDFT... theories

Closed expressions for nonadiabatic coupling between the ground and an excited electronic state of a molecule are derived by representing the time-dependent density functional ~TDDFT! equations in a form of classical dynamics for the Kohn-Sham ~KS! single-electron density matrix. Applicability of Krylov-space-type fast algorithms to nonadiabatic TDDFT as well as the representivity of the time-d...

Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain.

A density matrix based time-dependent density functional theory is extended in the present work. Chebyshev expansion is introduced to propagate the linear response of the reduced single-electron density matrix upon the application of a time-domain delta-type external potential. The Chebyshev expansion method is more efficient and accurate than the previous fourth-order Runge-Kutta method and re...

Real-time linear response for time-dependent density-functional theory.

We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave funct...