Convergence of Adaptive Compression Methods for Hartree‐Fock‐Like Equations

DOI10.1002/CPA.21784zbMATH Open1417.35152arXiv1703.05441OpenAlexW2964224206MaRDI QIDQ4631366FDOQ4631366

Authors: Lin Lin, Michael Lindsey 

Publication date: 24 April 2019

Published in: Communications on Pure and Applied Mathematics (Search for Journal in Brave)

Abstract: The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator that is possibly dense and full-rank. In this paper, we present a detailed study of the adaptive compression operation and establish rigorous convergence properties of the adaptive compression method in the context of solving linear eigenvalue problems. Our analysis also elucidates the potential use of the adaptive compression method in a wide range of problems.

Full work available at URL: https://arxiv.org/abs/1703.05441

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zbMATH Keywords

linear eigenvalue problemHartree-Fock-like equations

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Integro-partial differential equations (45K05) PDEs in connection with quantum mechanics (35Q40) Integro-partial differential equations (35R09) Many-body theory; quantum Hall effect (81V70)

Cited In (4)

• Numerical methods for Kohn–Sham density functional theory
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints
• Compressed modes for variational problems in mathematics and physics

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