Schrodinger-Poisson equations without Ambrosetti-Rabinowitz condition

We prove the existence of ground state solutions for a stationary Schrodinger-Poisson equation in R(3). The proof is based on the mountain pass theorem and it does not require the Ambrosetti-Rabinowitz condition. (C) 2010 Elsevier Inc. All rights reserved.

A Direct Numerov Sixth-order Numerical Scheme to Accurately Solve the Unidimensional Poisson Equation with Dirichlet Boundary Conditions

In this article, we present an analytical direct method, based on a Numerov three-point scheme, which is sixth order accurate and has a linear execution time on the grid dimension, to solve the discrete one-dimensional Poisson equation with Dirichlet boundary conditions. Our results should improve numerical codes used mainly in self-consistent calculations in solid state physics.

A novel two-stage discrete crack method based on the screened Poisson equation and local mesh refinement

We propose an alternative crack propagation algo- rithm which effectively circumvents the variable transfer procedure adopted with classical mesh adaptation algo- rithms. The present alternative consists of two stages: a mesh-creation stage where a local damage model is employed with the objective of defining a crack-conforming mesh and a subsequent analysis stage with a localization limiter in the form of a modified screened Poisson equation which is exempt of crack path calculations. In the second stage, the crack naturally occurs within the refined region. A staggered scheme for standard equilibrium and screened Poisson equa- tions is used in this second stage. Element subdivision is based on edge split operations using a constitutive quantity (damage). To assess the robustness and accuracy of this algo- rithm, we use five quasi-brittle benchmarks, all successfully solved.

Damage and fracture algorithm using the screened Poisson equation and local remeshing

We propose a crack propagation algorithm which is independent of particular constitutive laws and specific element technology. It consists of a localization limiter in the form of the screened Poisson equation with local mesh refinement. This combination allows the cap- turing of strain localization with good resolution, even in the absence of a sufficiently fine initial mesh. In addition, crack paths are implicitly defined from the localized region, cir- cumventing the need for a specific direction criterion. Observed phenomena such as mul- tiple crack growth and shielding emerge naturally from the algorithm. In contrast with alternative regularization algorithms, curved cracks are correctly represented. A staggered scheme for standard equilibrium and screened equations is used. Element subdivision is based on edge split operations using a given constitutive quantity (either damage or void fraction). To assess the robustness and accuracy of this algorithm, we use both quasi-brittle benchmarks and ductile tests.

Comparação de desempenho entre a formulação direta do Método dos Elementos de Contorno com Funções Radiais e o Método dos Elementos Finitos em problemas de Poisson e Helmholtz

O presente trabalho objetiva avaliar o desempenho do MECID (Método dos Elementos de Contorno com Interpolação Direta) para resolver o termo integral referente à inércia na Equação de Helmholtz e, deste modo, permitir a modelagem do Problema de Autovalor assim como calcular as frequências naturais, comparando-o com os resultados obtidos pelo MEF (Método dos Elementos Finitos), gerado pela Formulação Clássica de Galerkin. Em primeira instância, serão abordados alguns problemas governados pela equação de Poisson, possibilitando iniciar a comparação de desempenho entre os métodos numéricos aqui abordados. Os problemas resolvidos se aplicam em diferentes e importantes áreas da engenharia, como na transmissão de calor, no eletromagnetismo e em problemas elásticos particulares. Em termos numéricos, sabe-se das dificuldades existentes na aproximação precisa de distribuições mais complexas de cargas, fontes ou sorvedouros no interior do domínio para qualquer técnica de contorno. No entanto, este trabalho mostra que, apesar de tais dificuldades, o desempenho do Método dos Elementos de Contorno é superior, tanto no cálculo da variável básica, quanto na sua derivada. Para tanto, são resolvidos problemas bidimensionais referentes a membranas elásticas, esforços em barras devido ao peso próprio e problemas de determinação de frequências naturais em problemas acústicos em domínios fechados, dentre outros apresentados, utilizando malhas com diferentes graus de refinamento, além de elementos lineares com funções de bases radiais para o MECID e funções base de interpolação polinomial de grau (um) para o MEF. São geradas curvas de desempenho através do cálculo do erro médio percentual para cada malha, demonstrando a convergência e a precisão de cada método. Os resultados também são comparados com as soluções analíticas, quando disponíveis, para cada exemplo resolvido neste trabalho.

Effective Electrodiffusion equation for non uniform nanochannels

We derive a one dimensional formulation of the Planck-Nernst-Poisson equation to describe the dynamics of of a symmetric binary electrolyte in channels whose section is of nanometric section and varies along the axial direction. The approach is in the spirit of the Fick-Jacobs di fusion equation and leads to a system of coupled equations for the partial densities which depends on the charge sitting at the walls in a non trivial fashion. We consider two kinds of non uniformities, those due to the spatial variation of charge distribution and those due to the shape variation of the pore and report one and three-dimensional solutions of the electrokinetic equations.

Approximate approximations for the Poisson and the Stokes equations

The method of approximate approximations is based on generating functions representing an approximate partition of the unity, only. In the present paper this method is used for the numerical solution of the Poisson equation and the Stokes system in R^n (n = 2, 3). The corresponding approximate volume potentials will be computed explicitly in these cases, containing a one-dimensional integral, only. Numerical simulations show the efficiency of the method and confirm the expected convergence of essentially second order, depending on the smoothness of the data.

Bright solitons in coupled defocusing NLS equation supported by coupling: Application to Bose-Einstein condensation

We demonstrate the formation of bright solitons in coupled self-defocusing nonlinear Schrodinger (NLS) equation supported by attractive coupling. As an application we use a time-dependent dynamical mean-field model to study the formation of stable bright solitons in two-component repulsive Bose-Einstein condensates (BECs) supported by interspecies attraction in a quasi one-dimensional geometry. When all interactions are repulsive, there cannot be bright solitons. However, bright solitons can be formed in two-component repulsive BECs for a sufficiently attractive interspecies interaction, which induces an attractive effective interaction among bosons of same type. (c) 2005 Elsevier B.V. All rights reserved.

The Fokker-Planck equation for a bistable potential

The Fokker-Planck equation is studied through its relation to a Schrodinger-type equation. The advantage of this combination is that we can construct the probability distribution of the Fokker-Planck equation by using well-known solutions of the Schrodinger equation. By making use of such a combination, we present the solution of the Fokker-Planck equation for a bistable potential related to a double oscillator. Thus, we can observe the temporal evolution of the system describing its dynamic properties such as the time tau to overcome the barrier. By calculating the rates k = 1/tau as a function of the inverse scaled temperature 1/D, where D is the diffusion coefficient, we compare the aspect of the curve k x 1/D, with the ones obtained from other studies related to four different kinds of activated process. We notice that there are similarities in some ranges of the scaled temperatures, where the different processes follow the Arrhenius behavior. We propose that the type of bistable potential used in this study may be used, qualitatively, as a simple model, whose rates share common features with the rates of some single rate-limited thermally activated processes. (C) 2014 Elsevier B.V. All rights reserved.

A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

Existence of solutions and asymtptotic limits of the Euler-Poisson and the quantum drift-diffusion systems

My work concerns two different systems of equations used in the mathematical modeling of semiconductors and plasmas: the Euler-Poisson system and the quantum drift-diffusion system. The first is given by the Euler equations for the conservation of mass and momentum, with a Poisson equation for the electrostatic potential. The second one takes into account the physical effects due to the smallness of the devices (quantum effects). It is a simple extension of the classical drift-diffusion model which consists of two continuity equations for the charge densities, with a Poisson equation for the electrostatic potential. Using an asymptotic expansion method, we study (in the steady-state case for a potential flow) the limit to zero of the three physical parameters which arise in the Euler-Poisson system: the electron mass, the relaxation time and the Debye length. For each limit, we prove the existence and uniqueness of profiles to the asymptotic expansion and some error estimates. For a vanishing electron mass or a vanishing relaxation time, this method gives us a new approach in the convergence of the Euler-Poisson system to the incompressible Euler equations. For a vanishing Debye length (also called quasineutral limit), we obtain a new approach in the existence of solutions when boundary layers can appear (i.e. when no compatibility condition is assumed). Moreover, using an iterative method, and a finite volume scheme or a penalized mixed finite volume scheme, we numerically show the smallness condition on the electron mass needed in the existence of solutions to the system, condition which has already been shown in the literature. In the quantum drift-diffusion model for the transient bipolar case in one-space dimension, we show, by using a time discretization and energy estimates, the existence of solutions (for a general doping profile). We also prove rigorously the quasineutral limit (for a vanishing doping profile). Finally, using a new time discretization and an algorithmic construction of entropies, we prove some regularity properties for the solutions of the equation obtained in the quasineutral limit (for a vanishing pressure). This new regularity permits us to prove the positivity of solutions to this equation for at least times large enough.

Centre-of-mass motion in multi-particle Schrodinger-Newton dynamics

We investigate the implication of the nonlinear and non-local multi-particle Schrodinger-Newton equation for the motion of the mass centre of an extended multi-particle object, giving self-contained and comprehensible derivations. In particular, we discuss two opposite limiting cases. In the first case, the width of the centre-of-mass wave packet is assumed much larger than the actual extent of the object, in the second case it is assumed much smaller. Both cases result in nonlinear deviations from ordinary free Schrodinger evolution for the centre of mass. On a general conceptual level we include some discussion in order to clarify the physical basis and intention for studying the Schrodinger-Newton equation.

The Policy Iteration Algorithm for Average Continuous Control of Piecewise Deterministic Markov Processes

The main goal of this paper is to apply the so-called policy iteration algorithm (PIA) for the long run average continuous control problem of piecewise deterministic Markov processes (PDMP`s) taking values in a general Borel space and with compact action space depending on the state variable. In order to do that we first derive some important properties for a pseudo-Poisson equation associated to the problem. In the sequence it is shown that the convergence of the PIA to a solution satisfying the optimality equation holds under some classical hypotheses and that this optimal solution yields to an optimal control strategy for the average control problem for the continuous-time PDMP in a feedback form.

Factorization of elliptic boundary value problems by invariant embedding and application to overdetermined problems

Dissertação para obtenção do Grau de Doutor em Matemática

Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock.

Protein-ligand docking has made important progress during the last decade and has become a powerful tool for drug development, opening the way to virtual high throughput screening and in silico structure-based ligand design. Despite the flattering picture that has been drawn, recent publications have shown that the docking problem is far from being solved, and that more developments are still needed to achieve high successful prediction rates and accuracy. Introducing an accurate description of the solvation effect upon binding is thought to be essential to achieve this goal. In particular, EADock uses the Generalized Born Molecular Volume 2 (GBMV2) solvent model, which has been shown to reproduce accurately the desolvation energies calculated by solving the Poisson equation. Here, the implementation of the Fast Analytical Continuum Treatment of Solvation (FACTS) as an implicit solvation model in small molecules docking calculations has been assessed using the EADock docking program. Our results strongly support the use of FACTS for docking. The success rates of EADock/FACTS and EADock/GBMV2 are similar, i.e. around 75% for local docking and 65% for blind docking. However, these results come at a much lower computational cost: FACTS is 10 times faster than GBMV2 in calculating the total electrostatic energy, and allows a speed up of EADock by a factor of 4. This study also supports the EADock development strategy relying on the CHARMM package for energy calculations, which enables straightforward implementation and testing of the latest developments in the field of Molecular Modeling.