A parallel algorithm for solving the 3D Schrödinger equation

DOI10.1016/J.JCP.2010.04.032MaRDI QIDQ995227zbMATH OpenOpenAlexFDO

Authors Michael Strickland, David Yager-Elorriaga

Publication date 13 September 2010

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0904.0939

zbMATH Keywords

convergenceeigenvaluesnumerical examplesquantum mechanicsfinite difference time domainwavefunctionsparallelized algorithmSchrödinger equations

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) PDEs in connection with quantum mechanics (35Q40) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Abstract: We describe a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. We introduce an optimized parallelization scheme that reduces communication overhead between computational nodes. We demonstrate that the compute time, t, scales inversely with the number of computational nodes as t ~ N_nodes^(-0.95 +/- 0.04). This makes it possible to solve the 3d Schrodinger equation on extremely large spatial lattices using a small computing cluster. In addition, we present a new method for precisely determining the energy eigenvalues and wavefunctions of quantum states based on a symmetry constraint on the FDTD initial condition. Finally, we discuss the usage of multi-resolution techniques in order to speed up convergence on extremely large lattices.

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Cites work

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Cited in

(7)

• An alternating-direction hybrid implicit-explicit finite-difference time-domain method for the Schrödinger equation
• A numerical algorithm for solving the coupled Schrödinger equations using inverse power method
• Parallelized FDTD
• The relativistic Schrödinger equation through \texttt{FFTW 3}: an extension of \texttt{quantumfdtd}
• Finite difference time domain simulation of arbitrary shapes quantum dots
• High-performance parallel solver for 3D time-dependent Schrödinger equation for large-scale nanosystems
• Ground and excited states of spherically symmetric potentials through an imaginary-time evolution method: application to spiked harmonic oscillators

Describes a project that uses

Uses Software

• QMcBeaver
• Qumax

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