Related papers: Exact quantum dynamics background of dispersion in…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
By an idealized quantum mechanical model, we formally describe the dispersion of nonretarded electromagnetic waves that express charge density oscillations near a fixed plane in three spatial dimensions (3D) at zero temperature. Our goal is…
A model of the three-dimensional rotating compressible Euler equations on the cubed sphere is presented. The model uses a mixed mimetic spectral element discretization which allows for the exact exchanges of kinetic, internal and potential…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…
Shallow flows are common in natural and human-made environments. Even for simple rectangular shallow reservoirs, recent laboratory experiments show that the developing flow fields are particularly complex, involving large-scale turbulent…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We present a numerical scheme for simulating the 2D quantum dynamics of a two-level particle gas with internal degrees of freedom such as spin, pseudo-spin, or a two-band electronic structure. We adopt the Wigner formulation of quantum…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
We perform Discrete Element Method (DEM) simulations of granular particles (polystyrene spheres) vibrated inside a cubic container. The study investigates the evolution of the packing fraction with and without rotational friction at…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
Large deployable mesh reflectors are essential for space applications, providing precise reflecting surfaces for high-gain antennas used in satellite communications, Earth observation, and deep-space missions. During on-orbit missions,…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…