相关论文: Algebraic-matrix calculation of vibrational levels…
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3{\Sigma}-)-Ar van der Waals system. First, we…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\Pi} shape…
Since 1908, when Mie reported analytical expressions for the fields scattered by a spherical particle upon incidence of an electromagnetic plane-wave, generalizing his analysis to the case of an arbitrary incident wave has proved elusive.…
A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the…
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…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
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…
We calculate numerically the exact energy spectrum of the six dimensional problem of two interacting Bosons in a three-well optical lattice. The particles interact via a full Born-Oppenheimer potential which can be adapted to model the…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
A three-dimensional, space-frequency model for simulation of interaction in free-electron lasers (FELs) is presented. The model utilizes an expansion of the total electromagnetic field (radiation and space-charge waves) in terms of…
We consider an algebraic treatment of a three-body system. In particular, we develop the formalism for a system of three identical objects and discuss an application to nonstrange baryon resonances which are interpreted as vibrational and…
Surface-Enhanced Raman Scattering (SERS) allows for detection and identification of molecular vibrational fingerprints in minute sample quantities. The SERS process can be also exploited for optical manipulation of molecular vibrations. We…
Polyatomic molecules have been identified as sensitive probes of charge-parity violating and parity-violating physics beyond the Standard Model (BSM). For example, many linear triatomic molecules are both laser-coolable and have parity…
We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
We describe the equations of motion of an incompressible elastic body $\Omega$ in 3-space acted on by an external pressure force, and the Newton iteration scheme that proves the well-posedness of the resulting initial value problem for its…
Technical optics with matter waves requires a universal description of three-dimensional traps, lenses, and complex matter-wave fields. In analogy to the two-dimensional Zernike expansion in beam optics, we present a three-dimensional…
Improving resolution and sensitivity will widen possible medical applications of magnetic particle imaging. Pulsed excitation promises such benefits, at the cost of more complex hardware solutions and restrictions on drive field amplitude…