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

• Published in: Scientific reports Vol. 9; no. 1; p. 782
• Main Authors: Wells, Daniel, Quiney, Harry
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 28.01.2019; Nature Publishing Group
• Subjects: 639/766/36/1121; 639/766/36/2796; 639/766/483/1139; Accuracy; Approximation; Humanities and Social Sciences; Lasers; Methods; multidisciplinary; Propagation; Science; Science (multidisciplinary); Simulation
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-018-37382-0

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.