Related papers: An Electronically Non-Adiabatic Generalization of …
In this paper we consider cases of existence of invariant measure, additional first integrals, and Poisson structure in a problem of rigid body's rolling without sliding on plane and sphere. The problem of rigid body's motion on plane was…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
This work presents a study on the nonrelativistic quantum motion of a charged particle in a rotating frame, considering the Aharonov-Bohm effect and a uniform magnetic field. We derive the equation of motion and the corresponding radial…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
The non-Markovian nature of polymer motions is accounted for in folding kinetics, using frequency-dependent friction. Folding, like many other problems in the physics of disordered systems, involves barrier crossing on a correlated energy…
We present a study of dynamical scaling and domain growth in a non potential system that models Rayleigh-Benard convection in a rotating cell. In d=1, dynamical scaling holds, but the non potential terms modify the characteristic growth law…
We provide a pedagogical approach to the problem of avoided crossings between electronic molecular curves and to diabatic and adiabatic transitions when the nuclei of a diatomic molecule move according to classical mechanics. For simplicity…
Mechanical interactions between rigid rings and flexible cables find broad application in both daily life (hanging clothes) and engineering systems (closing a tether-net). A reduced-order method for the dynamic analysis of sliding rings on…
Anomalous transport of a particle subjected to non-Ohmic damping of the power $\delta$ in a tilted periodic potential is investigated via Monte Carlo simulation of generalized Langevin equation. It is found that the system exhibits two…
Rapidly rotating Rayleigh-B\'enard convection is studied by combining results from direct numerical simulations (DNS), laboratory experiments and asymptotic modeling. The asymptotic theory is shown to provide a good description of the bulk…
This communication is both a pedagogical note for understanding polyatomic modelling in kinetic theory and a ''cheat sheet'' for a series of corresponding concepts and formulas. We explain, detail and relate three possible approaches for…
The Standard Model is the paradigm of particle physics which gives an accurate theory for fundamental particle interactions. However, the extension of Standard Model with higher-order derivatives is not a well-studied subject. This paper is…
Brownian diffusion of rod-like polymers in the presence of randomly distributed spherical obstacles is studied using molecular dynamics (MD) simulations. It is observed that dependence of the reduced diffusion coefficient of these…
This thesis deals with the study of dynamical properties of out-of-equilibrium quantum systems. We introduce in particular a general class of Spin-Boson models, which describe for example light-matter interaction or dissipative phenomena.…
In the previous paper [J. R. Mannouch and J. O. Richardson, J.~Chem.~Phys.~xxx, xxxxx (xxxx)] we derived a new partially linearized mapping-based classical-trajectory technique, called spin-PLDM. This method describes the dynamics…
The NMR technique allows one to create a non-equilibrium local polarization and to detect its later evolution. By a change of the sign of the effective dipolar Hamiltonian, the apparently diffusive dynamics is reverted, generating a…
Drag reduction by polymers is bounded between two universal asymptotes, the von-K\'arm\'an log-law of the law and the Maximum Drag Reduction (MDR) asymptote. It is theoretically understood why the MDR asymptote is universal, independent of…
Raman spectroscopy is an important tool for studies of molecules, liquids and solids. While Raman spectra can be obtained theoretically from molecular dynamics (MD) simulations, this requires the calculation of the electronic polarizability…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…