Related papers: Time-Dependent Density Functional Theory for Drive…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
We present a novel theory of the adhesive contact of linear viscoelastic materials against rigid substrates moving at constant velocity. Despite the non-conservative behavior of the system, the closure equation of the contact problem can be…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We provide a detailed multiscale analysis of a system of particles interacting through a dynamical network of links. Starting from a microscopic model, via the mean field limit, we formally derive coupled kinetic equations for the particle…
The equilibrium statistical mechanics of one-dimensional lattice gases with interactions of arbitrary range and shape between first-neighbor atoms is solved exactly on the basis of statistically interacting vacancy particles. Two sets of…
Cellular automata lattice gases are useful systems for systematically exploring the connections between non-equilibrium statisitcal mechanics and dynamical systems theory. Here the chaotic properties of a Lorentz lattice gas are studied…
We consider the nonequilibrium dynamics of an interacting spin-1/2 fermion gas in a one-dimensional optical lattice after switching off the confining potential. In particular, we study the creation and the time evolution of spatially…
We introduce a symmetric, gradient exclusion process within the class of non-cooperative kinetically constrained lattice gases, modelling a non-linear diffusivity in which the exchange of occupation values between two neighbouring sites…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
The asymmetric simple exclusion process with additional Langmuir kinetics, i.e. attachment and detachment in the bulk, is a paradigmatic model for intracellular transport. Here we study this model in the presence of randomly distributed…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
The time-dependent pair correlation functions for a degenerate ideal quantum gas of charged particles in a uniform magnetic field are studied on the basis of equilibrium statistics. In particular, the influence of a flat hard wall on the…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We derive macroscopic traffic equations from specific gas-kinetic equations, dropping some of the assumptions and approximations made in previous papers. The resulting partial differential equations for the vehicle density and average…
We present a lattice-based numerical method to describe the non equilibrium behavior of a simple fluid under non-uniform spatial conditions. The evolution equation for the one-particle phase-space distribution function is derived starting…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…