Related papers: Interaction potentials for soft and hard ellipsoid…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
The aim of these lectures is to give a self-contained introduction to nonrelativistic potential models, to their formulation as well as to their possible applications. At the price of some lack of (in a mathematical sense) rigorous…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
In this paper we construct a model that satisfies the theoretical requisites of high energy soft interactions, based on two ingredients:(i) the results of N=4 SYM, which at present is a unique theory that allows one to deal with a large…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
In model independent way considered long-range interactions of the macroscopic objects under assumption that any particle of this objects interact with probe particle as $ A/r^n$. Also presented model-independent corrections to the Coulomb…
We use numerical simulations to study the phase behavior of a system of purely repulsive soft dumbbells as a function of size ratio of the two components and their relative degree of deformability. We find a plethora of different phases…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
The simplicity of hard spheres as a model system is deceptive. Although the particles interact solely through volume exclusion, that nevertheless suffices for a wealth of static and dynamical phenomena to emerge, making the model an…
We extend the insertion approach for calculating depletion potentials to the case of non-spherical solutes. Instead of a brute-force calculation we suggest to employ the recently developed curvature expansion of density profiles close to…
Using the recently developed so-called White Bear version of Rosenfeld's Fundamental Measure Theory we calculate the depletion potentials between a hard-sphere colloidal particle in a solvent of small hard spheres and simple models of…
We calculate interdiffusion coefficients in a two-component, weakly or strongly coupled ion plasma (gas or liquid, composed of two ion species immersed into a neutralizing electron background). We use an effective potential method proposed…
The chemical potential of a metal film within the jellium model with taking into account the Coulomb interaction between electrons is calculated. The surface potential is modeled as the infinite rectangular potential well. The behavior of…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Various packing problems and simulations of hard and soft interacting particles, such as microscopic models of nematic liquid crystals, reduce to calculations of intersections and pair interactions between ellipsoids. When constrained to a…
We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…