A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory-Reference-Cited by-同舟云学术

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A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory

Published:2017-09-21 Issue:11 Volume:147 Page:114109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Lee M.¹,Leiter K.¹,Eisner C.¹,Breuer A.¹,Wang X.¹

Affiliation:

1. Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA

Funder

ARL Computational Methods for Multiscale Modeling Program

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5002655

Reference23 articles.

1. PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures

2. SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

3. A Jacobi--Davidson Iteration Method for Linear Eigenvalue Problems

4. Thick-Restart Lanczos Method for Large Symmetric Eigenvalue Problems

5. A Krylov--Schur Algorithm for Large Eigenproblems

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