Related papers: Exact quantum dynamics background of dispersion in…
A random matrix approach is used to analyze the vibrational properties of amorphous solids. We investigated a dynamical matrix M=AA^T with non-negative eigenvalues. The matrix A is an arbitrary real NxN sparse random matrix with n…
Magnetic resonance imaging of spin systems combines scientific applications in medicine, chemistry and physics. Here, we investigate the pixel-wise coherent quantum dynamics of spins consisting of a 40 by 40 micron sized region of interest…
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We propose to model physical effects at the sharp density interface between atmosphere and ocean with the help of diffuse interface approaches for multiphase flows with variable densities. We use the variable-density model proposed in…
We consider van der Waals interactions between in-plane fibers, where the computational model employs the Lennard-Jones potential and the coarse-grained approach. The involved 6D integral over two interacting fibers is split into a 4D…
Vortex beams carrying orbital angular momentum are extensively studied owing to its potential to expand channel capacity of microwave and optical communication. By utilizing the Pancharatnam-Berry phase concept, an ultra-wideband single…
Implementing computational boundary conditions, such as perfectly matched layers PML does have advantages for forwarding modeling of the earth's crust. The mathematical modeling of many physical problems encountered in industrial…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
This study presents a framework for estimating the full vibrational state of wind turbine blades from sparse deflection measurements. The identification is performed in a reduced-order space obtained from a Proper Orthogonal Decomposition…
The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…
Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…
Many additive manufacturing (AM) technologies rely on powder feedstock, which is fused to form the final part either by melting or by chemical binding with subsequent sintering. In both cases, process stability and resulting part quality…
In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential…
The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is…
Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a fundamental study of the vibrational performance of the Ag nanowire (NW) is carried out. A comprehensive analysis of the quality (Q)-factor,…