Related papers: Convenient Analytical Solution for Vibrational Dis…
VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals such as the meta-generalized gradient approximation (mGGA), B97M-V, the hybrid GGA,…
Two-dimensional numerical simulations have been performed to understand the effect of wall proximity on the vortex-induced vibrations (VIV) of an elastically mounted circular cylinder having two degrees of freedom for gap ratios g/D =…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Elucidating the nature of the glass transition has been the holy grail of condensed matter physics and statistical mechanics for several decades. A phenomenological aspect that makes glass formation a conceptually formidable problem is that…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…
Using Monte Carlo Collisions (MCC) method, we have performed simulations of ion velocity distribution functions (IVDF) taking into account both elastic collisions and charge exchange collisions of ions with atoms in uniform electric fields…
We use vector Hamiltonian formalism (VHF) to study theoretically three-magnon parametric interaction (or three-wave splitting) in a magnetic disk existing in a magnetic vortex ground state. The three-wave splitting in a disk is found to…
A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
Hot and tenuous plasmas are frequently far from local thermodynamic equilibrium, necessitating sophisticated methods for determining the associated plasma dielectric tensor and normal mode response. The Arbitrary Linear Plasma Solver…
We present the theoretical analysis of the steady state currents and density distributions of particles moving with Langevin dynamics, under the effects of an external potential displaced at constant rate. The Dynamic Density Functional…
We report two-dimensional simulations of strongly vibrated granular materials without gravity. The coefficient of restitution depends on the impact velocity between particles by taking into account both the viscoelastic and plastic…
We present molecular dynamics simulations of mono- or bidisperse inelastic granular gases driven by vibrating walls, in two dimensions (without gravity). Because of the energy injection at the boundaries, a situation often met…
Videos of the molecular dynamics simulations of a colliding hard disk reactive medium. A simple event-driven algorithm is used to simulate these colliding hard disks allowing for the study of detonations at the microscopic level. This video…
It has long been a standard practice to neglect diffusive effects in stability analyses of detonation waves. Here, with the principal aim of quantifying the impact of these oft-neglected effects on the stability characteristics of such…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
We perform direct numerical simulation (DNS) to study the clustering of small, heavy, monodisperse particles subject to collision-coagulation in turbulent flow (i.e., colliding particles always coagulate (coalesce) into large ones). We find…