BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20210518T152223Z
LOCATION:Areal
DTSTART;TZID=Europe/Stockholm:20190618T123000
DTEND;TZID=Europe/Stockholm:20190618T170000
UID:isc_hpc_ISC High Performance 2019_sess295_post_whpc103@linklings.com
SUMMARY:(WHPC03) Solving the Schrödinger Eigenproblem with PUMA
DESCRIPTION:Women in HPC Poster\n\n(WHPC03) Solving the Schrödinger Eigenp
roblem with PUMA\n\nAlbrecht, Schweitzer\n\nIn this presentation we are co
ncerned with the efficient approximation of the Schrödinger eigenproblem o
n general triclinic cells using an orbital-enriched flat-top partition of
unity method (PUM). \n\nTo this end, we present the PUMA software framewor
k, an MPI-parallel implementation of the flat-top PUM, which allows the us
er to access its full approximation power by employing arbitrary, problem-
dependent enrichment functions. Furthermore, PUMA provides both a variatio
nal mass lumping scheme and a stability transformation that handles occurr
ing stability problems in the resulting system matrices. \n\nAs an applica
tion example, we show the effective utilization of PUMA for the Schrödinge
r eigenproblem, where we observe a significant reduction of DOFs needed to
obtain chemical accuracy compared to non-enriched approaches for model pr
oblems. Furthermore, due to the mass lumping scheme and stabilization we o
nly have to solve a stable standard eigenvalue problem instead of a genera
lized eigenvalue problem. We show results obtained on the Drachenfels clus
ter at Fraunhofer SCAI. As more realistic physical problems can become ver
y large, a more efficient parallel integration scheme as well as an optimi
zed eigenvalue solver are interesting future challenges.\n\nPasses: Confer
ence Pass\n\nTag: MPI, Parallel Applications, Scientific Software Developm
ent
URL:https://2019.isc-program.com/presentation/?id=post_whpc103&sess=sess29
5
END:VEVENT
END:VCALENDAR