Related papers: Car-Parrinello Molecular Dynamics With A Sinusoida…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
We develop primal and mixed variational formulations of transport phenomena on cell complexes with simple polytope connectivity. This framework addresses materials with internal structures comprising components of different topological…
Since a long time the application of small electric potentials on biological membranes (iontophoresis) proved enabling control and improvement of transdermal delivery of substances across this barrier. In spite of a large experimental data,…
A scalar model is built, as a quantum field theory defined on toroidal topologies, to describe phase transition in films subjected to periodic boundary conditions and influenced by an external and constant magnetic field. Criticality is…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
Quantum-mechanical system -- spin 1 particle in external Coulomb field is studied on the base of the matrix Duffin-Kemmer-Petiau formalism with the use of the tetrad technique. Separation of the variables is performed with the help of…
We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation of the electrostatics, and a pseudo-bond treatment of the…
We propose an unexplored quantization method. It is based on the assumption of dynamical space-time intrinsic periodicities for relativistic fields, which in turn can be regarded as dual to extra-dimensional fields. As a consequence we…
The effective separable meson-baryon potentials are constructed to match the equivalent chiral amplitudes up to the second order in external meson momenta. We fit the model parameters (low energy constants) to the threshold and low energy…
Detailed control over the motion of colloidal particles is relevant in many applications in colloidal science such as lab-on-a-chip devices. Here, we use an external magnetic field to assemble paramagnetic colloidal spheres into colloidal…
This work presents a new approach to efficiently model the cathode in the moving boundary value problem of electrochemical machining. Until recently, the process simulation with finite elements had the drawback of remeshing required by the…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
Applying the method of moments to the chemical master equation (CME) appearing in stochastic chemical kinetics often leads to the so-called closure problem. Recently, several authors showed that this problem can be partially overcome using…
We study dynamics of a classical particle in a one-dimensional potential, which is composed of two periodic components, that are time-independent, have equal amplitudes and periodicities. One of them is externally driven by a random force…
We derive an analytic expression for the average difference between the forces on the ions in a Car-Parrinello simulation and the forces obtained at the same ionic positions when the electrons are at their ground state. We show that for…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
We analyze the results obtained from a model consisting of the interaction etween the electric quadrupole moment of a moving particle and an electric field. We argue that the system does not support bound states because the motion along the…
The quantum mechanical many-body problem is rarely analytically solvable. One notable exception is the case of two electrons interacting via a Coulomb potential in a uniform magnetic field. The motion is confined to a two-dimensional plane,…
We consider the magnetostatic response to an external magnetic field of a crystal containing off-center ions, such as Li^+ in KCl and KBr or the apical oxygens O(A) in the LaSCO family of layered perovskites. Magnetic dipoles are deduced…