Related papers: Time-dependent density-functional theory with self…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
We numerically investigate the propagation of a self-compressed optical filament through a gas-glass-gas interface. Few-cycle light pulses survive a sudden and short order-of-magnitude increase of nonlinearity and dispersion, even when all…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
We develop a time-dependent multi-configurational numerical technique for calculating ionization by short laser pulses of many-electron molecules. The method is based on the expansion of the wave function of a molecule into the eigenstates…
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The…
Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations and it is natural to expect a strong sensitivity of its solutions to variations of…
Several techniques have appeared in the literatuare to solve the equations of time-dependent density functional theory. We compare the efficiency of different methods based on mesh representations of the wave function (direct and Fourier…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to…
We study the diffusion equation with an appropriate change of variables. This equation is in general a partial differential equation (PDE). With the self-similar and related Ansat\"atze we transform the PDE of diffusion to an ordinary…
To improve the accuracy of network-based SIS models we introduce and study a multilayer representation of a time-dependent network. In particular, we assume that individuals have their long-term (permanent) contacts that are always present,…
We theoretically investigate time-dependent resonant tunneling via two discrete states in an experimentally relevant setup. Our results show that the dc transport through the system can be controled by applying irradiation with a frequency…
We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…
In order to attain the requisite sensitivity for LISA - a joint space mission of the ESA and NASA- the laser frequency noise must be suppressed below the secondary noises such as the optical path noise, acceleration noise etc. By combining…
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…