Globally constructed adaptive local basis set for spectral projectors of second order differential operators

DOI10.1137/17M1140236zbMATH Open1409.65118arXiv1707.07346OpenAlexW3102895150WikidataQ128512597 ScholiaQ128512597MaRDI QIDQ4627445FDOQ4627445

Lin Lin, Yingzhou Li

Publication date: 11 March 2019

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Abstract: Spectral projectors of second order differential operators play an important role in quantum physics and other scientific and engineering applications. In order to resolve local features and to obtain converged results, typically the number of degrees of freedom needed is much larger than the rank of the spectral projector. This leads to significant cost in terms of both computation and storage. In this paper, we develop a method to construct a basis set that is adaptive to the given differential operator. The basis set is systematically improvable, and the local features of the projector is built into the basis set. As a result the required number of degrees of freedom is only a small constant times the rank of the projector. The construction of the basis set uses a randomized procedure, and only requires applying the differential operator to a small number of vectors on the global domain, while each basis function itself is supported on strictly local domains and is discontinuous across the global domain. The spectral projector on the global domain is systematically approximated from such a basis set using the discontinuous Galerkin (DG) method. The global construction procedure is very flexible, and allows a local basis set to be consistently constructed even if the operator contains a nonlocal potential term. We verify the effectiveness of the globally constructed adaptive local basis set using one-, two- and three-dimensional linear problems with local potentials, as well as a one dimensional nonlinear problem with nonlocal potentials resembling the Hartree-Fock problem in quantum physics.

Full work available at URL: https://arxiv.org/abs/1707.07346

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zbMATH Keywords

random samplingdifferential operatordiscontinuous Galerkinquantum physicsspectral projectoradaptive local basis

Mathematics Subject Classification ID

Applications to the sciences (65Z05) Numerical methods for partial differential equations, initial value and time-dependent initial-boundary value problems (65M99)

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Cited In (1)

• Numerical methods for Kohn–Sham density functional theory

Uses Software

• ONETEP
• FEAST
• WIEN2k
• SIESTA
• Quantum Espresso
• CheFSI
• lobpcg.m
• DGDFT

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