Related papers: Validity of Molecular Dynamics Simulations for Sof…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
We compare two methods of analyzing the finite-temperature electroweak phase transition in the minimal supersymmetric standard model: the traditional effective potential (EP) approach, and the more recently advocated procedure of…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
Contrary to the case of solids and gases, where Debye theory and kinetic theory offer a good description for most of the physical properties, a complete theoretical understanding of the vibrational and thermodynamic properties of liquids is…
A scaling variable for electron scattering off nuclei in the Delta-region is shown to exist. A scaling law for a large variety of scattering data with different kinematics is found. This property turns out to be very sensitive to the…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
We study the dynamics of a particle in continuous time and space, the displacement of which is governed by an internal degree of freedom (spin). In one definite limit, the so-called quantum random walk is recovered but, although quite…
A droplet that impacts onto a solid substrate deforms in a complex dynamics. To extract the principal mechanisms that dominate this dynamics we deploy numerical simulations based on the phase field method. Direct comparison with experiments…
We study the phase space dynamics of cosmological models in the theoretical formulations of non-minimal metric-torsion couplings with a scalar field, and investigate in particular the critical points which yield stable solutions exhibiting…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Monte carlo simulation of paths of a large number of impinging electrons in a multi-layered solid allows to define area of spreading electrons (A) to capture overall behavior of the solid. This parameter 'A' follows power law with electron…
It is commonly expected that a friction force on the bubble wall in a first-order phase transition can only arise from a departure from thermal equilibrium in the plasma. Recently however, it was argued that an effective friction, scaling…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
Amorphous solids tend to present an abundance of soft elastic modes, which diminish their transport properties, generate heterogeneities in their elastic response, and affect non-linear processes like thermal activation of plasticity. This…
We describe the dynamics of a bound state of an attractive $\delta$-well under displacement of the potential. Exact analytical results are presented for the suddenly moved potential. Since this is a quantum system, only a fraction of the…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…