Related papers: Exact density functional for hard rod mixtures der…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
Exact solutions of interacting random walk models, such as 1D lattice gases, offer precise insight into the origin of nonequilibrium phenomena. Here, we study a model of run-and-tumble particles on a ring lattice interacting via hardcore…
Using the transfer matrix technique, we estimate the entropy for a gas of rods of sizes equal to k (named k-mers), which cover completely a square lattice. Our calculations were made considering three different constructions, using…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
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…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
We investigate, both analytically and by computer simulation, the kinetics of a microscopic model of hard rods adsorbing on a linear substrate. For a small, but finite desorption rate, the system reaches the equilibrium state very slowly,…
About two dozens of exactly solvable Markov chains on one-dimensional finite and semi-infinite integer lattices are constructed in terms of convolutions of orthogonality measures of the Krawtchouk, Hahn, Meixner, Charlier, $q$-Hahn,…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…
We consider a binary mixture of colloid and polymer particles with positions on a simple cubic lattice. Colloids exclude both colloids and polymers from nearest neighbor sites. Polymers are treated as effective particles that are mutually…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
We write exact equations for the thermodynamic properties of a linear polymer molecule confined to walk on a lattice of finite size. The dimension of the space in which the lattice resides can be arbitrary. We also calculate polymer…
We revisit the classical problem of approximating a stochastic differential equation by a discrete-time and discrete-space Markov chain. Our construction iterates Caratheodory's theorem over time to match the moments of the increments…
The properties of the reduced density matrix describing an interval of N sites in an infinite chain of free electrons are investigated. A commuting operator is found for arbitrary filling and also for open chains. For a half filled periodic…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
The concepts of probability, statistics and stochastic theory are being successfully used in structural engineering. Markov Chain modelling is a simple stochastic process model that has found its application in both describing stochastic…
We investigate the dynamical properties of anyons confined in one-dimensional optical lattice combined with a weak harmonic trap using the exact numerical method based on a generalized Jordan-Wigner transformation. The density profiles,…