Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
We construct a model for n-level atoms coupled to quantized electromagnetic fields in a fibrillar geometry. In the slowly varying envelope and rotating wave approximations, the equations of motion are shown to satisfy a zero curvature…
Variational method is applied to describe Bose-Einstein condensates (BEC) interacting via a pseudo-potential, taking into account quantum fluctuations around the mean field by the Gaussian approximation. Contributions from the pair-wise…
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are…
Within the harmonic approximation, the effects of lattice vibration on the thermodynamics of nano-sized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated. A combination of on-lattice simulated annealing…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…
Using the light-front kaon wave function based on a Bethe-Salpeter amplitude model for the quark-antiquark bound state, we study the Electromagnetic Form Factor (EMFF) of the kaon in nuclear medium within the framework of light-front field…
The momentum distributions of the constituent quarks inside the nucleon and the prominent electroproduced nucleon resonances are investigated in the two most sophisticated, available quark potential models, based respectively on the…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on…
A novel multi-scale finite element formulation for contact mechanics between nominally smooth but microscopically rough surfaces is herein proposed. The approach integrates the interface finite element method (FEM) for modelling interface…
The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
A new model for computer simulation of solids, composed of bonded rigid body particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of…
The Boltzmann-Langevin dynamics of harmonic modes in nuclear matter is analyzed within linear-response theory, both with an elementary treatment and by using the frequency-dependent response function. It is shown how the source terms…
This review is devoted to precision physics of simple atoms. The atoms can essentially be described in the framework of quantum electrodynamics (QED), however, the energy levels are also affected by the effects of the strong interaction due…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
$B$-physics is one of the most promising windows to find new physics in the flavor sector. One key ingredient to these searches are precise theoretical predictions derived from the Standard Model. Focusing at the nonperturbative QCD…