Simon N. Sandhofer , Mahmut S. Okyay , Bryan M. Wong
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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.</div></div><div><h3>Program summary</h3><div><em>Program Title:</em> SQUIRREL</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/kfvs5s88sj.1</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GNU General Public License 3</div><div><em>Programming language:</em> MATLAB</div><div><em>Supplementary material:</em> Additional details on calculations with an anisotropic effective mass, determination of timesteps, propagation timings, and element-dropping timings.</div><div><em>Nature of problem:</em> 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.</div><div><em>Solution method:</em> 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.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109861"},"PeriodicalIF":3.4000,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields\",\"authors\":\"Simon N. Sandhofer , Mahmut S. Okyay , Bryan M. 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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.
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.