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A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation

We present an adaptable, fast, and robust method for integrating the time-dependent Schrödinger equation. We apply the method to calculations of High Harmonic (HHG) and Above Threshold Ionisation (ATI) spectra for a single atomic electron in an intense laser field. Our approach implements the stabil...

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Detalles Bibliográficos
Autores principales: Wells, Daniel, Quiney, Harry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6349856/
https://www.ncbi.nlm.nih.gov/pubmed/30692569
http://dx.doi.org/10.1038/s41598-018-37382-0
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author Wells, Daniel
Quiney, Harry
author_facet Wells, Daniel
Quiney, Harry
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description We present an adaptable, fast, and robust method for integrating the time-dependent Schrödinger equation. We apply the method to calculations of High Harmonic (HHG) and Above Threshold Ionisation (ATI) spectra for a single atomic electron in an intense laser field. Our approach implements the stabilized bi-conjugate gradient method (BiCG-STAB) for solving a sparse linear system to evolve the electronic wavefunction in time. The use of this established method makes the propagation scheme less restrictive compared to other schemes which may have particular requirements for the form of the equation, such as use of a three-point finite-difference approximation for spatial derivatives. Our method produces converged solutions significantly faster than existing methods, particularly if high accuracy is required. We demonstrate that this approach is suitable for a range of different parameters and show that in many circumstances significant gains can be made with the use of a fourth-order time propagator as opposed to the more common second-order Crank-Nicolson (CN) method.
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spelling pubmed-63498562019-01-30 A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation Wells, Daniel Quiney, Harry Sci Rep Article We present an adaptable, fast, and robust method for integrating the time-dependent Schrödinger equation. We apply the method to calculations of High Harmonic (HHG) and Above Threshold Ionisation (ATI) spectra for a single atomic electron in an intense laser field. Our approach implements the stabilized bi-conjugate gradient method (BiCG-STAB) for solving a sparse linear system to evolve the electronic wavefunction in time. The use of this established method makes the propagation scheme less restrictive compared to other schemes which may have particular requirements for the form of the equation, such as use of a three-point finite-difference approximation for spatial derivatives. Our method produces converged solutions significantly faster than existing methods, particularly if high accuracy is required. We demonstrate that this approach is suitable for a range of different parameters and show that in many circumstances significant gains can be made with the use of a fourth-order time propagator as opposed to the more common second-order Crank-Nicolson (CN) method. Nature Publishing Group UK 2019-01-28 /pmc/articles/PMC6349856/ /pubmed/30692569 http://dx.doi.org/10.1038/s41598-018-37382-0 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Wells, Daniel
Quiney, Harry
A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title_full A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title_fullStr A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title_full_unstemmed A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title_short A fast and adaptable method for high accuracy integration of the time-dependent Schrödinger equation
title_sort fast and adaptable method for high accuracy integration of the time-dependent schrödinger equation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6349856/
https://www.ncbi.nlm.nih.gov/pubmed/30692569
http://dx.doi.org/10.1038/s41598-018-37382-0
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