Related papers: Convenient Analytical Solution for Vibrational Dis…
We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove…
We use molecular dynamics simulations to study the formation of surface waves in vertically vibrated granular material. We find that horizontal movements of particles, which are essential for the formation of the waves, consist of two…
We study the dynamics of an athermal inertial run-and-tumble particle moving in a shear-thickening medium in $d=1$. The viscosity of the medium is represented by a nonlinear function $f(v)\sim\tan(v)$, while a symmetric dichotomous noise of…
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…
The latest molecular data - potential energy curves and Rydberg-valence interactions - characterising the super-excited electronic states of BF are reviewed in order to provide the input for the study of their fragmentation dynamics.…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
This work presents an experimental protocol conceived to determine the vibrational distribution of barium monofluoride molecules seeded in a supersonic beam of argon. Here, as in many cases, the detection signal is related to the number of…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Amorphous solids are dynamically inhomogeneous due to in lack of translational symmetry and hence exhibit vibrational properties different from crystalline solids with anomalous low frequency vibrational density of states (VDOS) and related…
Inelastic low-energy (0--1 eV) collisions of electrons with HeH$^+$ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of {\it ab initio}…
Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states…
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC)…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
Using numerical and analytic methods, we study the time dependent behavior of granular material in a vibrating box. We find, by molecular dynamics simulation, that the temporal fluctuations of the pressure and the height expansion scale in…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
In this article, we propose a generalized model for nonequilibrium vibrational energy distribution functions. The model can be used, in place of equilibrium (Boltzmann) distribution functions, when deriving reaction rate constants for…
Magnetic reconnection in solar flares can efficiently generate non-thermal electron beams. The energetic electrons can, in turn, cause radio waves through microscopic plasma instabilities as they propagate through the ambient plasma along…
Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recent generation of the vdW-DF family, vdW-DF3, featured a…
Many systems, including polymers and molecular liquids, when adequately cooled and/or compressed, solidify into a disordered solid, i.e., a glass. The~transition is not abrupt, featuring progressive decrease of the microscopic mobility and…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…