Related papers: The Primitive Model in Classical Density Functiona…
We apply dynamical mean field theory to study a prototypical model that describes charge ordering in the presence of both electron-lattice interactions and intersite electrostatic repulsion between electrons. We calculate the optical and…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
We propose a cellular version of dynamical-mean field theory which gives a natural generalization of its original single-site construction and is formulated in different sets of variables. We show how non-orthogonality of the tight-binding…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and…
Background: Pairing correlations play a critical role in determining numerous properties of open-shell nuclei. Traditionally, they are included in a mean-field description of atomic nuclei through the approximate Bardeen-Cooper-Schrieffer…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory (Classical DFT). Although functionals with…
It is believed that in non-central relativistic heavy ion collisions a very strong magnetic field is formed. There are several studies of the effects of this field, where $\vec{B}$ is calculated with the expressions of classical…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Classical Electrodynamics is not a consistent theory because of its field inadequate behaviour in the vicinity of their sources. Its problems with the electron equation of motion and with non-integrable singularity of the electron self…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We discuss the effect of an external electric field on the wetting of a solid surface by liquid. To this end, we use a model of the two-level-atom fluid for which the changes in interatomic interactions due to the presence of the field can…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…