论文标题

量子元素模拟量子特征值问题

Quantum Element Method for Simulation of Quantum Eigenvalue Problems

论文作者

Cheng, Ming-C.

论文摘要

先前开发的量子还原模型被修改和应用,以及域分解,以开发量子元素方法(QEM),这是一种快速准确模拟量子特征值问题的方法。 QEM的概念是将量子特征值问题的仿真域划分为称为元素的较小子域。这些要素可能是感兴趣的量子结构的基础。每个元素都投影到由降低的订单模型表示的功能空间上,这导致每个元素的功能空间中的量子哈密顿方程。这项研究的基础函数是由正交分解(POD)产生的。为了构建大型域的POD模型,将这些投射的元素组合在一起,并应用内部惩罚不连续的Galerkin方法来稳定数值解决方案并实现接口连续性。 POD能够优化针对问题的几何形状和参数变化量身定制的基本函数(或POD模式),因此可以大大降低解决Schrödinger方程所需的自由度(DOF)。在几个量子孔结构中证明了所提出的多元素POD模型(或QEM),重点是理解如何使用小数字DOF实现WFS的准确预测。已经表明,QEM能够实现DOF的大幅度降低,其精度超出了POD模式训练的条件。

A previously developed quantum reduced-order model is revised and applied, together with the domain decomposition, to develop the quantum element method (QEM), a methodology for fast and accurate simulation of quantum eigenvalue problems. The concept of the QEM is to partition the simulation domain of a quantum eigenvalue problem into smaller subdomains that are referred to as elements. These elements could be the building blocks for quantum structures of interest. Each of the elements is projected onto a functional space represented by a reduced order model, which leads to a quantum Hamiltonian equation in the functional space for each element. The basis functions in this study is generated from proper orthogonal decomposition (POD). To construct a POD model for a large domain, these projected elements are combined together, and the interior penalty discontinuous Galerkin method is applied to stabilize the numerical solution and to achieve the interface continuity. The POD is able to optimize the basis functions (or POD modes) specifically tailored to the geometry and parametric variations of the problem and can therefore substantially reduce the degree of freedom (DoF) needed to solve the Schrödinger equation. The proposed multi-element POD model (or QEM) is demonstrated in several quantum-well structures with a focus on understanding how to achieve accurate prediction of WFs with a small numerical DoF. It has been shown that the QEM is able to achieve a substantial reduction in the DoF with a high accuracy beyond the conditions accounted for in the training of the POD modes.

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