Domain decomposition method for the N-body time-independent and time-dependent Schrödinger equations

DOI10.1007/S11075-018-0566-3zbMATH Open1432.65143arXiv1710.02401OpenAlexW2963741666MaRDI QIDQ2420163FDOQ2420163

Authors: Emmanuel Lorin 

Publication date: 5 June 2019

Published in: Numerical Algorithms (Search for Journal in Brave)

Abstract: This paper is devoted to the derivation of a pleasingly parallel Galerkin method for the time-independent $N$-body Schr"odinger equation, and its time-dependent version modeling molecules subject to an external electric field. In this goal, we develop a Schwarz Waveform Relaxation (SWR) Domain Decomposition Method (DDM) for the $N$-body Schr"odinger equation. In order to optimize the efficiency and accuracy of the overall algorithm, i) we use mollifiers to regularize the singular potentials and to approximate the Schr"odinger Hamiltonian, ii) we select appropriate orbitals, and iii) we carefully derive and approximate the SWR transmission conditions. Some low dimensional numerical experiments are presented to illustrate the methodology.

Full work available at URL: https://arxiv.org/abs/1710.02401

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zbMATH Keywords

domain decomposition methodmollifiersparallel computing\(N\)-body Schrödinger equation

Mathematics Subject Classification ID

Time-dependent Schrödinger equations and Dirac equations (35Q41) Multigrid methods; domain decomposition for initial value and initial-boundary value problems involving PDEs (65M55) Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60)

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Cited In (3)

• Applications of time parallelization
• Domain decomposition method and high-order absorbing boundary conditions for the numerical simulation of the time dependent Schrödinger equation with ionization and recombination by intense electric field
• Domain decomposition method for nonlinear generalized Schrödinger-type systems: Semi-discrete problem

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