Related papers: Time-Dependent Multi-Component Density Functional …
Applying the method of characteristics leads to wavefunctions and dynamic localization conditions for electrons on the one dimensional lattice under perpendicular time dependent electric and magnetic fields. Such conditions proceed again in…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
The dynamics of an electron bunch irradiated by two focused colliding super-intense laser pulses and the resulting gamma and electron-positron production are studied. Due to attractors of electron dynamics in a standing wave created by…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
A model designed to mimic the implications of the collective optical response of molecular ensembles in optical cavities on molecular vibronic dynamics is investigated. Strong molecule-radiation field coupling is often reached when a large…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
The polaron features for long-range electron-phonon interaction are investigated by extending a variational approach previously proposed for the study of systems with local coupling. The ground-state spectral weight, the average kinetic…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We consider a polaron model where molecular \emph{rotations} are important. Here, the usual hopping between neighboring sites is affected directly by the electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This model…