Related papers: Parameterization of Stillinger-Weber Potential for…
We propose to parametrize the Stillinger-Weber potential for covalent materials starting from the valence force field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the…
In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Using a valence force field model based on that introduced by Martin, we present three related methods through which we analytically determine valence force field parameters. The methods introduced allow easy derivation of valence force…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
To study channeling radiation produced by an ultra-relativistic electron beam channeling through a single crystal, a lattice potential of the crystal is required for solving the transverse motion of beam electrons under the influence of the…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We investigate the stability, the dynamical properties and melting of a two-dimensional (2D) Wigner crystal (WC) of classical Coulombic particles in a bi-layer structure. Compared to the single-layer WC, this system shows a rich phase…
The Fourier component of the potential energy of interaction of an atom with an atom is represented as a polynomial of the fourth degree from the atomic form factor. A numerical calculation was performed for the atomic form factor in the…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
We propose to use local electromagnetic noise spectroscopy as a versatile and noninvasive tool to study Wigner crystal phases of strongly-interacting two-dimensional electronic systems. In-plane imaging of the local noise is predicted to…
The drastically expanded use of the Woods-Saxon potential in modern day nuclear physics and the availability of new nuclear data motivated us to review and optimize the parameters of this potential to the experimental single-nucleon spectra…
We perform a direct numerical simulation (DNS) of the forced, incompressible two-dimensional Navier-Stokes equation coupled with the FENE-P equations for the polymer-conformation tensor. The forcing is such that, without polymers and at low…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
We study a non-relativistic particle subject to a three-dimensional spherical potential consisting of a finite well and a radial $\delta$-$\delta'$ contact interaction at the well edge. This contact potential is defined by appropriate…
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…
We show that the (3+1)-dimensional gauged non-linear sigma model minimally coupled to a U(1) gauge field possesses analytic solutions representing gauged solitons at finite Baryon density whose electromagnetic field is a Force Free Plasma.…
We combine optical tweezers with feedback to impose arbitrary potentials on a colloidal particle. The feedback trap detects a particle's position, calculates a force based on an imposed "virtual potential," and shifts the trap center to…