Related papers: RichMol: A general variational approach for rovibr…
We derive a many-site version of the non-Markovian time-convolutionless polaron master equation [S. Jang et al., J. Chem Phys. 129, 101104 (2008)] to describe electronic excitation dynamics in multichromophoric systems. By treating…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
Resistive switching devices emerged a huge amount of interest as promising candidates for non-volatile memories as well as artificial synapses due to their memristive behavior. The main physical and chemical phenomena which define their…
A simple real-space model for the electron wavefunction is suggested, based on a transverse wave with helicity, rotating at mc^2/h. The mapping of the real two-dimensional vector phasor to the complex plane permits this to satisfy the…
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment…
When a strong electric field is applied to a colloidal suspension, it may cause an aggregation of the suspended particles in response to the field. In the case of a rotating field, the electrorotation (ER) spectrum can be modified further…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
We solve the Schr\"odinger equation with a position-dependent mass (PDM) charged particle interacted via the superposition of the Morse and Coulomb potentials and exposed to external magnetic and Aharonov-Bohm (AB) flux fields. The…
The Schr\"odinger equation is solved for the wave function of an electron moving in a superposition of external constant and uniform electric and magnetic fields at an arbitrary angle between the field directions. The changing of the…
Integration of the Dirac equation with an external electromagnetic field is explored in the framework of the method of separation of variables and of the method of noncommutative integration. We have found a new type of solutions that are…
The influence of an external oscillating in time magnetic field on the dynamics of the Davydov's soliton is investigated. It is shown that it essentially depends not only on the amplitude and frequency of the magnetic field, but also on the…
We examine one of the standard loci for studying electromagnetic wave emission -- the radiation from an oscillating electric dipole -- in a model in which the electromagnetic sector is modified to include novel CPT- and Lorentz-violating…
The idea of the modal expansion in electromagnetics is derived from the research on electromagnetic resonators, which play an essential role in developments in nanophotonics. All of the electromagnetic resonators share a common property:…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric…
The Gross-Pitaevskii equation for polarized molecules is an integro-differential equation, consequently it is complicated for solving. We find a possibility to represent it as a non-integral nonlinear Schrodinger equation, but this equation…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
We compute the radiative ro-vibrational emission spectrum of H2 involving quasibound states via a simple numerical method of resolution of the Schr\"odinger equation by introducing a modifed effective molecular potential. The comparison of…