Related papers: Extended phase-space symplectic integration for el…

We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…

This paper studies explicit symplectic adapted exponential integrators for solving charged-particle dynamics in a strong and constant magnetic field. We first formulate the scheme of adapted exponential integrators and then derive its…

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…

Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…

The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn--Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches,…

Hybrid-kinetic simulations describe ion-scale kinetic phenomena in space plasmas by considering ions kinetically, i.e. as particles, while electrons are modelled as a fluid. Most of the existing hybrid-kinetic codes neglect the electron…

Symplectic integration algorithms are well-suited for long-term integrations of Hamiltonian systems because they preserve the geometric structure of the Hamiltonian flow. However, this desirable property is generally lost when adaptive…

We describe a method for symplectic tracking of charged particles through static electric and magnetic fields. The method can be applied to cases where the fields have a dependence on longitudinal as well as transverse position, and where…

Collisional and stochastic wave-particle dynamics in plasmas far from equilibrium are complex, temporally evolving, stochastic processes which are challenging to model. In this work, we extend previous methods coupling differentiable…

A variational phase space is constructed for a system of fields on Euclidean space with periodic boundary conditions. An extended action functional is defined such that the Euler-Lagrange equations generate a symplectic flow on the…

A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…

With the great development of parallel computing techniques, the particle-particle (PP) model has been successfully applied in a number of plasma applications. Comparing to particle-mesh (PM) models, for example the widely used…

A novel theory of hybrid quantum-classical systems is developed, utilizing the mathematical framework of constrained dynamical systems on the quantum-classical phase space. Both, the quantum and the classical descriptions of the respective…

We investigate the performance of various methods of symplectic integration, which are based on two part splitting of the integration operator, for the numerical integration of multidimensional Hamiltonian systems. We implement these…

The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…

The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…

We will present a consistent description of Hamiltonian dynamics on the ``symplectic extended phase space'' that is analogous to that of a time-\underline{in}dependent Hamiltonian system on the conventional symplectic phase space. The…

This article describes a method devised for efficient evaluation of arbitrary static magnetic and electric fields in a source free region needed for long time tracking of charged particles. Field values given on the boundary of the region…

Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend…

We study symplectic numerical integration of mechanical systems with a Hamiltonian specified in non-canonical coordinates and its application to guiding-center motion of charged plasma particles in magnetic confinement devices. The…