Related papers: Car-Parrinello Molecular Dynamics With A Sinusoida…
In multi-body dynamics, the motion of a complicated physical object is described as a coupled ordinary differential equation system with multiple unknown solutions. Engineers need to constantly adjust the object to meet requirements at the…
A new method is introduced for studying boundary value problems for a class of linear PDEs with {\it variable} coefficients. This method is based on ideas recently introduced by the author for the study of boundary value problems for PDEs…
We analyze a version of the sine-Gordon model in which the strength of the cosine potential has a periodic dependence on time. This model can be considered as the continuum limit of the many body generalization of the Kapitza pendulum.…
We have theoretically investigated the molecular orientation by a asymmetric potential created by the superposition of two-color laser fields. The time-dependent Schrodinger equation is solved numerically for different field parameters. We…
The Dirac equation in a chromomagnetic field is solved for colored particle moving in a limited space volume. Quantized energy levels and the corresponding wave functions are found for backgrounds both directed along third axes and having…
In this paper, we provide a theoretical analysis of strongly interacting quantum systems confined by a time-dependent external potential in one spatial dimension. We show that such systems can be used to simulate spin chains described by…
We investigate the interplay between chirality and confinement induced by the presence of an external potential. For potentials having radial symmetry, the circular character of the trajectories induced by the chiral motion reduces the…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
Quantum dynamics of a particle confined in a box with time-dependent wall is revisited by considering some unexplored aspects of the problem. In particular, the case of dynamical confinement in a time-dependent box in the presence of purely…
In the present work, we study the classical behavior of an electric dipole in presence of an external uniform magnetic field. We derive equations and constants of motion from the Lagrangian formulation. We obtain an infinitely periodic…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the second-generation Car-Parrinello method. After outlining…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
In periodic, two-dimensional potentials a classical particle might be expected to escape from any finite region if it has enough energy to escape from a single cell. However, for a class of sinusoidal potentials in which the barriers…
We analytically analyse the motion of a nonrelativistic charged particle in a cylindrical single capillary. The effective potential for interaction of a charged particle with the inner surface of a capillary is derived as a sum of the…
Future developments of lighter, more compact and powerful motors-driven by environmental and sustainability considerations in the transportation industry-involve higher stresses, currents and electromagnetic fields. Strong couplings between…
In this communication we report the existence of a dynamic ``spin-reversal'' transition in an Ising system perturbed by a pulsed external magnetic field. The transition is achieved by tuning the strength ($h_p$) and/or the duration ($\Delta…
We introduce a time evolution algorithm for one-dimensional quantum field theories with periodic boundary conditions. This is done by applying the Dirac-Frenkel time-dependent variational principle to the set of translational invariant…