Related papers: Density Profiles and Direct Correlation Functions …
We present a density functional based closure of the pair Smoluchowski equation for Brownian particles under shear flow. Given an equilibrium free energy functional as input the theory provides first-principles predictions for the…
The exploration of the densest sphere packings is a fundamental problem in mathematics and a wide variety of sciences including materials science. We present our exhaustive computational exploration of the densest ternary sphere packings…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
Covariant density functionals have been successfully applied to the description of finite nuclei and dense nuclear matter. These functionals are often constructed by introducing density dependence into the nucleon-meson couplings, typically…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
A free energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the crystallization of fluids in three-dimensions. The symmetry…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
We report calculations of the density of maximally random jamming (aka random close packing) of one-component and binary hard disc fluids. The theoretical structure used provides a common framework for description of the hard disc liquid to…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
The structural properties of single component fluids of hard hyperspheres in odd space dimensionalities $d$ are studied with an analytical approximation method that generalizes the Rational Function Approximation earlier introduced in the…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
In this paper, starting from the Bogoliubov-Born-Green-Yvon equations of the liquid-state theory, we formulate two equivalent approaches for the calculation of the total density profile and of the charge density profile of ionic fluids near…
A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…