Related papers: Ab-initio calculation method for charged slab syst…
The charge distribution induced by external fields in finite stacks of graphene planes, or in semiinfinite graphite is considered. The interlayer electronic hybridization is described by a nearest neighbor hopping term, and the charge…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We apply an iterative reconstruction method to galaxy mocks in redshift space obtained from $N$-body simulations. Comparing the two-point correlation functions for the reconstructed density field, we find that although the performance is…
The high-order accurate continuous Galerkin finite element method offers attractive computational efficiency for computational fluid dynamics. A challenge is however spurious oscillations which result for convection dominated flows over…
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This thesis presents EWCellCAD, a computational tool designed for the simulation and…
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
In this work we develop a simple equivalent circuit model (ECM) that predicts the spectral response of a lumped-element loaded single patterned layer reflective metasurface. The proposed ECM maintains accuracy across varying design…
This paper is devoted to numerical simulation of a charged particle beam submitted to a strong oscillating electric field. For that, we consider a two-scale numerical approach as follows: we first recall the two-scale model which is…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
Using self-assembly techniques, x-ray reflectivity measurements, and computer simulations, we study the effective interaction between charged polymer rods and surfaces. Long-time Brownian dynamics simulations are used to measure 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…
We propose a simple approximation scheme to compute the effective charge of highly charged colloids (spherical or cylindrical with infinite length). Within non-linear Poisson-Boltzmann theory, we start from an expression of the effective…
We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The present paper is comprised of two parts. First, we give a brief survey of the theoretical framework for microscopic nuclear structure calculations starting from a free nucleon-nucleon potential. Then, we present some selected results of…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
We study electron pumping through a system of barriers, whose heights are deformed adiabatically. We derive a simple formula for the pumped charge $Q$ in terms of the total reflection and transmission amplitudes and phases. The pumped…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…