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


Journal

Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288

Informations de publication

Date de publication:
28 Jan 2019
Historique:
received: 16 07 2018
accepted: 27 11 2018
entrez: 30 1 2019
pubmed: 30 1 2019
medline: 30 1 2019
Statut: epublish

Résumé

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.

Identifiants

pubmed: 30692569
doi: 10.1038/s41598-018-37382-0
pii: 10.1038/s41598-018-37382-0
pmc: PMC6349856
doi:

Types de publication

Journal Article

Langues

eng

Pagination

782

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Auteurs

Daniel Wells (D)

ARC Centre of Excellence for Advanced Molecular Imaging, Theoretical Condensed Matter Physics Group, School of Physics, University of Melbourne, Victoria, 3010, Australia. daniel.wells@unimelb.edu.au.

Harry Quiney (H)

ARC Centre of Excellence for Advanced Molecular Imaging, Theoretical Condensed Matter Physics Group, School of Physics, University of Melbourne, Victoria, 3010, Australia.

Classifications MeSH