相关论文: A practical density functional for polydisperse po…

This article is concerned with the mathematical analysis of the perturbation method for extended Kohn-Sham models, in which fractional occupation numbers are allowed. All our results are established in the framework of the reduced…

Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…

A new formalism is presented for analytically obtaining the probability density function, \( P_{n}(s) \), for the distance between two random points in an \( n \)-dimensional sphere of radius \( R \). Our formalism allows \( P_{n}(s) \) to…

We consider a non-homogeneous partially hinged rectangular plate having structural engineering applications. In order to study possible remedies for torsional instability phenomena we consider the gap function as a measure of the torsional…

The diffusion behavior of an active Brownian particle (ABP) in polymer solutions is studied using Langevin dynamics simulations. We find that the long time diffusion coefficient $D$ can show a non-monotonic dependence on the particle size…

The Flory theory for a single polymer chain is derived as the lowest order of a cumulant expansion. In this approach, the full original Flory free energy (including the logarithmic term), is recovered. %This term does not change the…

We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…

We used the Density Functional formalism, in particular the Scaled Particle Theory, applied to a length-polydisperse hard-rectangular fluid to study its phase behavior as a function of the mean particle aspect ratio ($\kappa_0$) and…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

When poured into a container, cohesive granular materials form low-density, open granular aggregates. If pressed upon with a ram, these aggregates densify by particle rearrangement. Here we introduce experimental evidence to the effect that…

We introduce a model of attractive penetrable spheres by adding a short range attractive square well outside a penetrable core, and we provide a detailed analysis of structural and thermodynamical properties in one dimension using the exact…

We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…

We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…

We consider the non-parametric maximum likelihood estimation in the class of Polya frequency functions of order two, viz. the densities with a concave logarithm. This is a subclass of unimodal densities and fairly rich in general. The NPMLE…

Dynamical polydispersity in single-particle properties, for example a fluctuating particle size, shape, charge density, etc., is intrinsic to responsive colloids (RCs), such as biomacromolecules or microgels, but is typically not resolved…

Polysaccharides are semi-flexible polymers composed of sugar residues with a myriad of important functions including structural support, energy storage and immunogenicity. The local conformation of such chains is a crucial factor governing…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…

A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…