The relativistic Schrödinger equation through \texttt{FFTW 3}: an extension of \texttt{quantumfdtd}

DOI10.1016/J.CPC.2021.108250zbMATH Open1530.81137arXiv2006.16935WikidataQ114192726 ScholiaQ114192726MaRDI QIDQ6159600FDOQ6159600

Authors: Rafael L. Delgado, Sebastian Steinbeißer, Michael Strickland, Johannes Heinrich Weber 

Publication date: 20 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: In order to solve the time-independent three-dimensional Schr"odinger equation, one can transform the time-dependent Schr"odinger equation to imaginary time and use a parallelized iterative method to obtain the full three-dimensional eigenstates and eigenvalues on very large lattices. In the case of the non-relativistic Schr"odinger equation, there exists a publicly available code called quantumfdtd which implements this algorithm. In this paper, we (a) extend the quantumfdtd code to include the case of the relativistic Schr"odinger equation and (b) add two optimized FFT-based kinetic energy terms for non-relativistic cases. The new kinetic energy terms (two non-relativistic and one relativistic) are computed using the parallelized Fast Fourier Transform (FFT) algorithm provided by the FFTW library. The resulting quantumfdtd v3 code, which is publicly released with this paper, is backwards compatible with version 2, supporting explicit finite differences schemes in addition to the new FFT-based schemes. Finally, the original code has been extended so that it supports arbitrary external file-based potentials and the option to project out distinct parity eigenstates from the solutions. Herein, we provide details of the quantumfdtd v3 implementation, comparisons and tests of the three new kinetic energy terms, and code documentation.

Full work available at URL: https://arxiv.org/abs/2006.16935

zbMATH Keywords

quantum mechanicslattice QCDheavy quarkoniaSchrödinger equationsrelativistic Schrödinger equation

Mathematics Subject Classification ID

Nuclear physics (81V35) Completeness of eigenfunctions and eigenfunction expansions in context of PDEs (35P10) Time-dependent Schrödinger equations and Dirac equations (35Q41) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Quantum mechanics on special spaces: manifolds, fractals, graphs, lattices (81Q35) Strong interaction, including quantum chromodynamics (81V05) Numerical methods for discrete and fast Fourier transforms (65T50) Relativistic dynamics for problems in Hamiltonian and Lagrangian mechanics (70H40) Covariant wave equations in quantum theory, relativistic quantum mechanics (81R20)

Cites Work

• RunDec: a Mathematica package for running and decoupling of the strong coupling and quark masses
• A parallel algorithm for solving the 3D Schrödinger equation
• An updated set of basic linear algebra subprograms (BLAS)
• Erratum: ``On-shell improved lattice gauge theories
• Version 3 of \texttt{RunDec} and \texttt{CRunDec}
• Relativistic harmonic oscillator

Cited In (1)

• Comparing relativistic three-body wave equations with non-relativistic bound-states results in scalar QFT

This page was built for publication: The relativistic Schrödinger equation through \texttt{FFTW 3}: an extension of \texttt{quantumfdtd}

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6159600)