Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
The study of vibrational properties in engineered periodic structures relies on the early intuitions of Ha\"uy and Boscovich, who regarded crystals as ensembles of periodically arranged mass points interacting via attractive and repulsive…
The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…
In order to get insight into the connection between the vibrational dynamics and the atomic level Green-Kubo stress correlation function in liquids we consider this connection in a model crystal instead. Of course, vibrational dynamics in…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
A method is described for embedding a deformable, elastic, membrane within a lattice Boltzmann fluid. The membrane is represented by a set of massless points which advect with the fluid and which impose forces on the fluid which are derived…
Analytical expressions for the elastic and dynamic form factors (FFs) are derived in the shell model (SM) with a potential well of finite depth. The consideration takes into account the motion of the target-nucleus center of mass (CM).…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…
The fomalism is developed to express nucleon matrix elements of the electromagnetic current in terms of form factors consistent with the translational, rotational, and parity symmetries of a cubic lattice. We calculate the number of these…
The classical lattice dynamics of honeycomb lattices is studied in the harmonic approximation. Interactions between nearest neighbors are represented by springs connecting them. A short and necessary introduction of the lattice structure is…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
Spectrum, radii, radial wave functions at origin, decay constants and momentum widths for radial and orbital excited $B_c$ mesons are derived within non-relativistic quark model framework through finding numerical solution of the…
We study the classical motion of a particle subject to a stochastic force. We then present a perturbative schema for the associated Fokker-Planck equation where, in the limit of a vanishingly small noise source, a consistent dynamical model…
In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values with known experimental data on Raman and infrared…