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Flexible Krylov-type Methods for Electronic Structure Eigenvalue Computations

Banff International Research Station for Mathematical Innovation and Discovery

Determing excited states in quantum physics or calculating the number of valence electrons in the Density Functional Theory (DFT) involve solving eigenvalue problems of very large dimensions. Moreover, very often the interesting features of these complex systems go beyond information contained in the extreme eigenpairs. For this reason, it is important to consider iterative solvers developed to compute a large amount of eigenpairs in the middle of the spectrum of large Hermitian and non-Hermitian matrices. In this talk, we present a newly developed Krylov-type methods and compare them with the well-established techniques in electronic structure calculations. We demonstrate their efficiency and robustness through various numerical examples.

Mathematics; Quantum theory; Mechanics of deformable solids; Applied analysis / inverse problems

video/mp4

Author affiliation: University of Kansas​

2017-10-13

Attribution-NonCommercial-NoDerivatives 4.0 International

http://hdl.handle.net/2429/63278

Unreviewed

http://creativecommons.org/licenses/by-nc-nd/4.0/