Related papers: Algebraic description of anharmonic stretching vib…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
We consider an unbounded lattice and at each point of this lattice an anharmonic oscillator, that interacts with its first neighborhoods via a pair potential $V$ and is subjected to a restoring force of potential $U$. We assume that $U$ and…
We propose a general one-dimensional {\em continuous} formulation to analyze the vibrational modes of antenna-like nanomechanical resonators consisting of two symmetric arrays of cantilevers affixed to a central nano-beam. The cantilever…
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
Coupling between tuneable broadband modes of an array of plasmonic metamolecules and a vibrational mode of carbonyl bond of poly(methyl methacrylate) is shown experimentally to produce a Fano resonance, which can be tuned in situ by varying…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
Explicit expressions are presented that describe the input-output behaviour of a nonlinear system in both the frequency and the time domain. The expressions are based on a set of coefficients that do not depend on the input to the system…
There have been some interesting recent advances in understanding the notion of mechanical disorder in structural glasses and the statistical mechanics of these systems' low-energy excitations. Here we contribute to these advances by…
The absorption spectrum of the title compound in the spectral range of the Hydrogen-bonded OH-stretching vibration has been investigated using a five-dimensional gas phase model as well as a QM/MM classical molecular dynamics simulation in…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
We present an analytical description of the large-amplitude stationary oscillations of the finite discrete system of harmonically-coupled pendulums without any restrictions to their amplitudes (excluding a vicinity of $\pi$). Although this…
A nonlinear two-dimensional system is studied by making use of both the Lagrangian and the Hamiltonian formalisms. The present model is obtained as a two-dimensional version of a one-dimensional oscillator previously studied at the…
We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…
We present initial results regarding the existence, stability and interaction of linear and nonlinear vibrational modes in a system of two coupled, one dimensional lattices with unequal numbers of masses. The effects on these nonlinear…
We apply lattice Boltzmann methods to study the segregation of binary fluid mixtures under oscillatory shear flow in two dimensions. The algorithm allows to simulate systems whose dynamics is described by the Navier-Stokes and the…
A general Hamiltonian wave system with quartic resonances is considered, in the standard kinetic limit of a continuum of weakly interacting dispersive waves with random phases. The evolution equation for the multimode characteristic…
In this paper an analytical and numerical study of anharmonic vibrations of monatomic chain and graphene in transverse (perpendicular) with respect to the chain/plane direction is presented. Due to the lack of odd anharmonicities and…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
The steady states of two vibrated granular gases separated by an adiabatic piston are investigated. The system exhibits a non-equilibrium phase transition with an spontaneous symmetry breaking. Even if the gases at both sides of the piston…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…