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@ARTICLE{Singer:864105,
author = {Singer, Sanja and Di Napoli, Edoardo and Novaković, Vedran
and Čaklović, Gayatri},
title = {{T}he {LAPW} {M}ethod with {E}igendecomposition {B}ased on
the {H}ari--{Z}immermann {G}eneralized {H}yperbolic {SVD}},
journal = {SIAM journal on scientific computing},
volume = {42},
number = {5},
issn = {0196-5204},
address = {Philadelphia, Pa.},
publisher = {SIAM},
reportid = {FZJ-2019-04005},
pages = {C265–C293},
year = {2020},
abstract = {In this paper we propose an accurate, highly parallel
algorithm for the generalized eigendecomposition of a matrix
pair $(H, S)$, given in a factored form $(F^{\ast} J F,
G^{\ast} G)$. Matrices $H$ and $S$ are generally complex and
Hermitian, and $S$ is positive definite. These type of
matrices emerge from the representation of the Hamiltonian
of a quantum mechanical system in terms of an overcomplete
set of basis functions. This expansion is part of a class of
models within the broad field of Density Functional Theory,
which is considered the golden standard in Condensed Matter
Physics. The overall algorithm consists of four phases, the
second and the fourth being optional, where the two last
phases are computation of the generalized hyperbolic SVD of
a complex matrix pair $(F,G)$, according to a given matrix
$J$ defining the hyperbolic scalar product. If $J = I$, then
these two phases compute the GSVD in parallel very
accurately and efficiently.},
cin = {JSC},
ddc = {510},
cid = {I:(DE-Juel1)JSC-20090406},
pnm = {511 - Computational Science and Mathematical Methods
(POF3-511) / PhD no Grant - Doktorand ohne besondere
Förderung (PHD-NO-GRANT-20170405) / Simulation and Data
Laboratory Quantum Materials (SDLQM) (SDLQM)},
pid = {G:(DE-HGF)POF3-511 / G:(DE-Juel1)PHD-NO-GRANT-20170405 /
G:(DE-Juel1)SDLQM},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000600650100021},
doi = {10.1137/19M1277813},
url = {https://juser.fz-juelich.de/record/864105},
}