Related papers: Extended phase-space symplectic integration for el…
A direct numerical simulation of the three-dimensional elektrokinetic instability near a charge selective surface (electric membrane, electrode, or system of micro-/nanochannels) is carried out and analyzed. A special finite-difference…
Two specialized algorithms for the numerical integration of the equations of motion of a Brownian walker obeying detailed balance are introduced. The algorithms become symplectic in the appropriate limits, and reproduce the equilibrium…
Constrained symplectic quantization is a functional formulation of quantum field theory in which quantum fluctuations are sampled through a deterministic Hamiltonian flow in an auxiliary intrinsic time $\tau$. In this paper we extend the…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We describe quantum behaviors of a simple harmonic oscillator, starting from the classical mechanics. By imposing two conditions on the phase points generated from a symplectic algorithm, we obtain discrete energy levels, satisfying $E_n…
In this paper, we present an extended dissipaton equation of motion for studying the dynamics of electronic impurity systems. Compared with the original theoretical formalism, the quadratic couplings are introduced into the Hamiltonian…
Quasistatics is introduced so that it fits smoothly into the standard textbook presentation of electrodynamics. The usual path from statics to general electrodynamics is rather short and surprisingly simple. A closer look reveals however…
We derive a two-dimensional symplectic map for particle motion at the plasma edge by modeling the electrostatic potential as a superposition of integer spatial harmonics with relative phase shift, then reduce it to a two-wave model to study…
This paper is devoted to the study of symplectic manifolds and their connection with Hamiltonian dynamical systems. We review some properties and operations on these manifolds and see how they intervene when studying the complete…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
A systematic description of multipole degrees of freedom is discussed on the basis of the Stevens' operator-equivalent technique. The generalized Stevens' multiplicative factors are derived for all of the electric and the magnetic…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
A 2D slab approximation of the interactions of electrons with intense linearly polarized laser radiation and static electric and magnetic fields is widely used for both numerical simulations and simplified semi-analytical models. It is…
We present a comprehensive phase-space treatment of the motion of charged particles in electrodynamic traps. Focusing on five-wire surface-electrode Paul traps, we study the details of integrable and chaotic motion of a single ion. We…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
The computer-assisted modeling of re-entrant production lines, and, in particular, simulation scalability, is attracting a lot of attention due to the importance of such lines in semiconductor manufacturing. Re-entrant flows lead to…
A new method is proposed for integrating the equations of motion of an elastic filament. In the standard finite-difference and finite-element formulations the continuum equations of motion are discretized in space and time, but it is then…