Related papers: Comparison of the Spherical Averaged Pseudopotenti…
Current research presents an innovative model of half-space plasmon excitations for electron gas of arbitrary degeneracy in an ambient jellium-like positive background . The linearized Schr\"{o}dinger-Poisson system is used to derive…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
The present work introduces a simple, yet effective particle coalescing procedure for two-dimensional SPH simulations with spatially varying resolution. In addition to the regular conservation properties of former algorithms concerning the…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
Analytical relationships for the surface and curvature energies of oblate and prolate semi-spheroidal atomic clusters have been obtained. By modifying the cluster shape from a spheroid to a semi-spheroid the most stable shape was changed…
We study a statistical mechanics model of a solid. Neighboring atoms are connected by Hookian springs. If the energy is larger than a threshold the "spring" is more likely to fail, while if the energy is lower than the threshold the spring…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not…
We provide exact expressions for the electrostatic energy of uniformly-charged prolate and oblate spheroidal shells. We find that uniformly-charged prolate spheroids of eccentricity greater than 0.9 have lower Coulomb energy than a sphere…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
We compare predictions of cooled masses and cooling rates from three stripped-down Semi-Analytic Models (SAMs) of galaxy formation with the results of N-body+SPH simulations with gas particle mass of 3.9x10^6 Msun, where radiative cooling…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
Dynamical properties of uniform electron fluids (jellium model) are studied within a novel non-perturbative approach consisting in the combination of the self-consistent version of the method of moments (SCMM) involving up to nine sum rules…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
The stopping power of a metal for a slow structureless impurity varies linearly with projectile velocity. We show that the coefficient of this linear behavior (friction coefficient) is determined exactly in a static ensemble Kohn-Sham…