Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter…
We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio…
The spectral density for vector vibrations in the f.c.c. lattice with force-constant disorder is analysed within the coherent potential approximation. The phase diagram showing the weak- and strong-scattering regimes is presented and…
In a recent work (Phys.Rev.C84, 044321, 2011) M.J. Ermamatov and P.R. Fraser have studied rotational and vibrational excited states of axially symmetric nuclei within the Bohr Hamiltonian with different mass parameters. However, the energy…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the…
Quantum process tomography is used to fully characterize the evolution of the quantum vibrational state of atoms. Rubidium atoms are trapped in a shallow optical lattice supporting only two vibrational states, which we charcterize by…
From the semi-empirical formalisms of Bohr-Mottelson, a new model, based on the effect of beta- and gamma- head energies and the variable moment of inertia, was developed to calculate the ground state rotational band of almost all deformed…
I present the mathematical structure of classical phonon theory in a general form, which emphasizes the wave natures of phonons, and which can serve as a robust foundation for further development of the theory of strongly interacting…
A simple model of an atom interacting with the quantized electromagnetic field is studied. The atom has a finite mass $m$, finitely many excited states and an electric dipole moment, $\vec{d}_0 = -\lambda_{0} \vec{d}$, where $\| d^{i}\| =…
Use of electron vortex beams (EVB), that is convergent electron beams carrying an orbital angular momentum (OAM), is a novel development in the field of transmission electron microscopy. They should allow measurement of element-specific…
Devices based on ultracold atoms moving in an accelerating optical lattice or double-well potential are a promising tool for precise measurements of fundamental physical constants as well as for the construction of sensors. Here, we…
We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), between material bodies of vastly different length scales,…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…
Studying the jamming transition of granular and colloidal systems, has lead to a proliferation of theoretical and numerical results formulated in the language of the eigenspectrum of the dynamical matrix for these disordered system. Only…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…