A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach

DOI10.1016/J.CPC.2014.02.019MaRDI QIDQ339327zbMATH OpenOpenAlexFDO

Authors Cathal Ó Broin, L. A. A. Nikolopoulos

Publication date 10 November 2016

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

Full work available at URL https://arxiv.org/abs/1308.1856

zbMATH Keywords

finite differenceGPGPULanczosOpenCLparallelRunge-KuttaTaylorTDSE

Mathematics Subject Classification ID

Numerical algorithms for specific classes of architectures (65Y10) Software, source code, etc. for problems pertaining to quantum theory (81-04) Atomic physics (81V45) Molecular physics (81V55)

Abstract: We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of hydrogen, however the code is trivially extensible to tackle problems within the single-active electron (SAE) approximation. Building on our previous work, we introduce the first available GPGPU based implementation of the Taylor, Runge-Kutta and Lanczos based methods created with strong field ab-initio simulations specifically in mind; CLTDSE. The code makes use of finite difference methods and the OpenCL framework for GPU acceleration. The specific example system used is the classic test system; Hydrogen. After introducing the standard theory, and specific quantities which are calculated, the code, including installation and usage, is discussed in-depth. This is followed by some examples and a short benchmark between an 8 hardware thread (i.e logical core) Intel Xeon CPU and an AMD 6970 GPU, where the parallel algorithm runs 10 times faster on the GPU than the CPU.

Recommendations

• An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs
• Simple, accurate, and efficient implementation of 1-electron atomic time-dependent Schrödinger equation in spherical coordinates
• ALTDSE: an Arnoldi-Lanczos program to solve the time-dependent Schrödinger equation
• Numerical integration of the time-dependent Schrödinger equation for laser-driven helium
• High-performance parallel solver for 3D time-dependent Schrödinger equation for large-scale nanosystems

Cites work

• A finite difference Hartree-Fock program for atoms and diatomic molecules
• ALTDSE: an Arnoldi-Lanczos program to solve the time-dependent Schrödinger equation
• An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs
• scientific article; zbMATH DE number 1049347 (Why is no real title available?)
• Numerical integration of the time-dependent Schrödinger equation for laser-driven helium
• Numerical recipes. The art of scientific computing.
• On time-step bounds in unitary quantum evolution using the Lanczos method
• Qprop: A Schrödinger-solver for intense laser-atom interaction

Cited in

(7)

• High-performance GPU parallel solver for 3D modeling of electron transfer during ion-surface interaction
• GPU accelerated Monte Carlo simulation of high-intensity pulsed laser-electron interaction
• CLTDSE
• Simple, accurate, and efficient implementation of 1-electron atomic time-dependent Schrödinger equation in spherical coordinates
• Solution of relativistic quantum optics problems using clusters of graphical processing units
• QPC-TDSE: a parallel TDSE solver for atoms and small molecules in strong lasers
• An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs

Describes a project that uses

Uses Software

• OpenCL
• Qprop

This page was built for publication: A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q339327)