Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code

Jan Kozicki

doi:10.1016/j.cpc.2023.108839

Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code

Abstract

In this article, I present a very fast and high-precision (up to 33 decimal places) C++ implementation of the semi-global time propagation algorithm for a system of coupled Schrödinger equations with a time-dependent Hamiltonian. It can be used to describe time-dependent processes in molecular systems after excitation by femto- and attosecond laser pulses. It also works with an arbitrary user supplied Hamiltonian and can be used for nonlinear problems. The semi-global algorithm is briefly presented, the C++ implementation is described and five sample simulations are shown. The accompanying C++ source code package is included. The high precision benchmark (long double and float128) shows the estimated calculation costs. The presented method turns out to be faster and more accurate than the global Chebyshev propagator.

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Jan Kozicki dr hab. inż. arch.

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Articles

Type:

artykuły w czasopismach

Published in:

COMPUTER PHYSICS COMMUNICATIONS no. 291,
ISSN: 0010-4655

Language:

English

Publication year:

2023

Bibliographic description:

Kozicki J.: Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code// COMPUTER PHYSICS COMMUNICATIONS -Vol. 291, (2023), s.108839-

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