SQUIRREL:一个开源软件套件,用于在具有时变电场/磁场的复杂几何上进行量子动力学计算

IF 3.4 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Simon N. Sandhofer , Mahmut S. Okyay , Bryan M. Wong
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引用次数: 0

摘要

我们提出了一个通用的开源软件套件SQUIRREL(用于研究光的实时激发的流线型量子统一接口),用于在存在时变电场和/或磁场的复杂几何上传播时变Schrödinger方程。为了处理可以在传统台式计算机上执行的大型系统,SQUIRREL软件套件为各种量子动力学应用使用了一套有效的传播方法,包括一种新的基于微扰的元素丢弃算法,该算法以最小的精度损失提高了计算性能。我们分析了这些优化对Crank-Nicolson、缩放泰勒级数近似和分裂算子传播方法的有效性,并讨论了它们对各种量子动力学问题的适用范围。此外,我们还提供了几个与时间相关的动力学计算示例,以及用于生成自定义几何形状、势和时间传播方法的大量文档。我们的数值基准和结果证明了SQUIRREL软件套件在复杂纳米几何结构中有效计算量子动力学的多功能性,特别是在存在时间相关磁场的情况下,这在以前的量子动力学研究中受到的关注较少。程序摘要程序标题:SQUIRRELCPC库链接到程序文件:https://doi.org/10.17632/kfvs5s88sj.1Licensing条款:GNU通用公共许可证3编程语言:matlab补充材料:有关各向异性有效质量计算的额外细节,时间步长,传播时间和元素掉落时间的确定。问题的性质:SQUIRREL软件套件解决了在时变电场和/或磁场存在下电子状态的时变Schrödinger方程。该代码非常适合在有效质量近似下计算复杂纳米结构的电子动力学,使用各种传播和稀疏矩阵技术来降低这些问题的计算复杂性。该程序提供了一个用户友好的界面,用于测试这些优化并为感兴趣的系统生成自定义几何形状和势。求解方法:SQUIRREL软件套件使用Crank-Nicolson, split-operator, pad近似和基于缩放泰勒级数的传播方法在有限元基础上计算电子动力学。该代码包括一种新颖的基于微扰的元素下降方法,该方法使典型密集有限元哈密顿矩阵的稀疏表示成为可能。这种能力为计算具有复杂几何形状和时变电场/磁场的量子系统中的驱动动力学提供了一种高效灵活的方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields

SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields
We present a general-purpose, open-source software suite, SQUIRREL (Streamlined Quantum Unified Interface for Researching Real-time Excitations with Light), for propagating the time-dependent Schrödinger equation on complex geometries in the presence of time-dependent electric and/or magnetic fields. To handle large systems that can be executed on a conventional desktop computer, the SQUIRREL software suite uses a suite of efficient propagation methods for various quantum dynamics applications, including a new perturbation-based element-dropping algorithm that improves computational performance with minimal loss of accuracy. We analyze the efficacy of these optimizations for Crank-Nicolson, scaled Taylor series approximation, and split-operator propagation methods and discuss the range of their applicability to a variety of quantum dynamics problems. In addition, we provide several examples of time-dependent dynamics calculations and extensive documentation for generating custom geometries, potentials, and time-propagation approaches. Our numerical benchmarks and results demonstrate the versatility of the SQUIRREL software suite for efficiently calculating quantum dynamics in complex nanoscale geometries, particularly in the presence of time-dependent magnetic fields, which have received less attention in previous quantum dynamics studies.

Program summary

Program Title: SQUIRREL
CPC Library link to program files: https://doi.org/10.17632/kfvs5s88sj.1
Licensing provisions: GNU General Public License 3
Programming language: MATLAB
Supplementary material: Additional details on calculations with an anisotropic effective mass, determination of timesteps, propagation timings, and element-dropping timings.
Nature of problem: The SQUIRREL software suite solves the time-dependent Schrödinger equation for electronic states in the presence of time-dependent electric and/or magnetic fields. The code is well-suited for calculating electron dynamics of complex nanostructures in the effective mass approximation, using various propagation and sparse-matrix techniques to reduce the computational complexity of these problems. The program provides a user-friendly interface for testing these optimizations and generating custom geometries and potentials for systems of interest.
Solution method: The SQUIRREL software suite uses Crank-Nicolson, split-operator, Padé approximant, and scaled-Taylor-series-based propagation methods to calculate electron dynamics on a finite-element basis. The code includes a novel perturbation-based element-dropping method, which enables sparse representations of the typically dense finite element Hamiltonian matrix. This capability enables a highly efficient and flexible approach for calculating driven dynamics in quantum systems with complex geometries and time-dependent electric/magnetic fields.
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来源期刊
Computer Physics Communications
Computer Physics Communications 物理-计算机:跨学科应用
CiteScore
12.10
自引率
3.20%
发文量
287
审稿时长
5.3 months
期刊介绍: The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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