Related papers: Convenient Analytical Solution for Vibrational Dis…
A new approach to calculate the vibrational distribution function of molecules in a medium providing energy for vibrational excitation is proposed and demonstrated. The approach is an improvement of solution methods based on the…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
This paper reports theoretical and numerical investigations on free molecular gas flows through micro-channels. Both diffusely and specularly reflective channel surfaces are considered. Gaskinetic methods are adopted to develop the…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…
We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)]…
The electron energy distribution function (EEDF) in low-temperature plasmas exhibits features not fully captured by classical collisional models, particularly across the transition from kinetic to hydrodynamic regimes. This work attributes…
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…
The genesis of the ion axial velocity distribution function (VDF) is analyzed for collisionless Hall thruster discharges. An analytical form for the VDF is obtained from the Vlasov equation, by applying the Tonks-Langmuir theory in the…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
We present an analytic approach to the dynamical friction (DF) acting on a circularly moving point mass perturber in a gaseous medium. We demonstrate that, when the perturber is turned on at $t=0$, steady-state (infinite time perturbation)…
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…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
In this paper, an exchange functional which is compatible with the non-local Rutgers-Chalmers correlation functional (vdW-DF) is presented. This functional, when employed with vdW-DF, demonstrates remarkable improvements on intermolecular…
The dynamics of a system composed of inelastic hard spheres or disks that are confined between two parallel vertically vibrating walls is studied (the vertical direction is defined as the direction perpendicular to the walls). The distance…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
Non-Maxwellian electron velocity space distribution functions (EVDF) are useful signatures of plasma conditions and non-local consequences of collisionless magnetic reconnection. In the past, EVDFs were obtained mainly for antiparallel…
Every sixth death in industrialised countries occurs because of cardiac arrhythmias like ventricular tachycardia (VT) and ventricular fibrillation (VF). There is growing consensus that VT is associated with an unbroken spiral wave of…
Several general trends have been identified for equilibrated, self-gravitating collisionless systems, such as density or anisotropy profiles. These are integrated quantities which naturally depend on the underlying velocity distribution…
This study investigates ion kinetic effects during the parametric decay instability (PDI) of parallel-propagating Alfv\'en waves under plasma conditions characteristic of the Earth's ionosphere. By using a series of hybrid particle-in-cell…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…