Related papers: Extended phase-space symplectic integration for el…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
We provide new existence and uniqueness results for the discrete-time Hamilton (DTH) equations of a symplectic-energy-momentum (SEM) integrator. In particular, we identify points in extended-phase space where the DTH equations of SEM…
This letter studies symmetric and symplectic exponential integrators when applied to numerically computing nonlinear Hamiltonian systems. We first establish the symmetry and symplecticity conditions of exponential integrators and then show…
The one-dimensional flight of a fast electron flux in plasma is investigated taking into account generation and absorption of plasma waves. The transition from the kinetic description to the gas dynamics is made. The closed set of gas…
A combined method for analyzing quantum dynamical equations which uses the Bohmian mechanics and the quantum phase space representation is proposed. It is based on a presentation of the wave function in phase space in a polar form. The…
This paper investigates the equations of motion for a relativistic charged particle in a general magnetic field. By reformulating the dynamics in four-dimensional spacetime and separating the linear and nonlinear parts, we construct an…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum…
Extended phase space (EPS) formulation of quantum statistical mechanics treats the ordinary phase space coordinates on the same footing and thereby permits the definite the canonical momenta conjugate to these coordinates . The extended…
We present a method for explicit leapfrog integration of inseparable Hamiltonian systems by means of an extended phase space. A suitably defined new Hamiltonian on the extended phase space leads to equations of motion that can be…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Crystallization of a classical two-dimensional one-component plasma (electrons interacting with the Coulomb repulsion in a uniform neutralizing positive background) is investigated with a molecular dynamics simulation. The positional and…
Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative…
We present a symplectic electromagnetic fully-kinetic particle-in-cell simulation of microinstabilities in plasma, using parameters from the Cyclone Base Case [Dimits, et al., Physics of Plasmas 7, 969 (2000)]. The results show that the…
Symplectic integrator plays a pivotal role in the long-term tracking of charged particles within accelerators. To get symplectic maps in accurate simulation of single-particle trajectories, two key components are addressed: precise…
In this paper we present a model based on dynamics of the electrons in the plasma using a simplified Boltzmann equation coupled with a Poisson equation. The motivation arose to simulate active plasma resonance spectroscopy which is used for…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Current-free double layers of the type reported in plasmas in the presence of an expanding magnetic field [C. Charles and R. W. Boswell, Appl. Phys. Lett. 82, 1356 (2003)] are modeled theoretically and with particle-in-cell/Monte Carlo…