BIRS Workshop Lecture Videos
Flexible Krylov-type Methods for Electronic Structure Eigenvalue Computations Miedlar, Agnieszka
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.
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