Holdings: Parallelization strategies for density functional software

Parallelization strategies for density functional software:

Saved in:

Bibliographic Details
Main Author:	Roderus, Martin (Author)
Format:	Thesis Book
Language:	English
Published:	2012
Subjects:	Paralleler Algorithmus Eigenwertproblem Quantenchemie Dichtefunktionalformalismus Hochschulschrift
Online Access:	Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 Inhaltsverzeichnis
Physical Description:	IV, 102 S. graph. Darst.

Staff View

MARC


LEADER	00000nam a2200000 c 4500
001	BV040909147
003	DE-604
005	20130508
007	t
008	130325s2012 d\|\|\| m\|\|\| 00\|\|\| eng d
035			\|a (OCoLC)835680820
035			\|a (DE-599)BVBBV040909147
040			\|a DE-604 \|b ger \|e rakwb
041	0		\|a eng
049			\|a DE-384 \|a DE-473 \|a DE-703 \|a DE-1051 \|a DE-824 \|a DE-29 \|a DE-12 \|a DE-91 \|a DE-19 \|a DE-1049 \|a DE-92 \|a DE-739 \|a DE-898 \|a DE-355 \|a DE-706 \|a DE-20 \|a DE-1102 \|a DE-91G
084			\|a PHY 026d \|2 stub
084			\|a CHE 150d \|2 stub
084			\|a DAT 516d \|2 stub
084			\|a MAT 658d \|2 stub
100	1		\|a Roderus, Martin \|e Verfasser \|4 aut
245	1	0	\|a Parallelization strategies for density functional software \|c Martin Wolfgang Roderus
264		1	\|c 2012
300			\|a IV, 102 S. \|b graph. Darst.
336			\|b txt \|2 rdacontent
337			\|b n \|2 rdamedia
338			\|b nc \|2 rdacarrier
502			\|a München, Techn. Univ., Diss., 2012
650	0	7	\|a Paralleler Algorithmus \|0 (DE-588)4193615-2 \|2 gnd \|9 rswk-swf
650	0	7	\|a Eigenwertproblem \|0 (DE-588)4013802-1 \|2 gnd \|9 rswk-swf
650	0	7	\|a Quantenchemie \|0 (DE-588)4047979-1 \|2 gnd \|9 rswk-swf
650	0	7	\|a Dichtefunktionalformalismus \|0 (DE-588)4258514-4 \|2 gnd \|9 rswk-swf
655		7	\|0 (DE-588)4113937-9 \|a Hochschulschrift \|2 gnd-content
689	0	0	\|a Quantenchemie \|0 (DE-588)4047979-1 \|D s
689	0	1	\|a Dichtefunktionalformalismus \|0 (DE-588)4258514-4 \|D s
689	0	2	\|a Eigenwertproblem \|0 (DE-588)4013802-1 \|D s
689	0	3	\|a Paralleler Algorithmus \|0 (DE-588)4193615-2 \|D s
689	0		\|5 DE-604
776	0	8	\|i Erscheint auch als \|n Online-Ausgabe \|o urn:nbn:de:bvb:91-diss-20121108-1115710-1-2
856	4	1	\|u http://mediatum.ub.tum.de/node?id=1115710 \|x Verlag \|z kostenfrei \|3 Volltext
856	4		\|u https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 \|x Resolving-System
856	4	2	\|m DNB Datenaustausch \|q application/pdf \|u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025888499&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA \|3 Inhaltsverzeichnis
912			\|a ebook
999			\|a oai:aleph.bib-bvb.de:BVB01-025888499

Record in the Search Index

_version_	1804150202700922882
adam_text	IMAGE 1 CONTENTS 1. INTRODUCTION 3 2. QUANTUM CHEMISTRY AND DENSITY FUNCTIONAL THEORY 9 2.1. THE SCHRODINGER EQUATION 9 2.2. DETERMINING THE GROUND STATE: HARTREE-FOCK AND KOHN-SHAM DFT . . . 13 2.2.1. THE HARTREE-FOCK APPROXIMATION 13 2.2.2. ELECTRON DENSITY AND THE KOHN-SHAM APPROACH 14 3. KOHN-SHAM IMPLEMENTATION: A PARALLEL COMPUTATIONAL S C H E M E 1 9 3.1. ORBITAL REPRESENTATION: THE LCGTO ANSATZ 20 3.1.1. FROM THE KOHN-SHAM EQUATIONS TO A DISCRETE GENERALIZED MATRIX EIGENVALUE PROBLEM 21 3.1.2. THE ITERATIVE SCF ALGORITHM 23 3.1.3. BASIS SETS 24 3.1.4. THE COULOMB CONTRIBUTION J 28 3.1.5. THE EXCHANGE-CORRELATION CONTRIBUTION V X C 31 3.2. SYMMETRY TREATMENT 37 4. PARALLEL LINEAR ALGEBRA OPERATIONS IN RELATIVISTIC TRANSFORMATIONS 3 9 4.1. RELATIVISTIC EFFECTS AND THEIR TREATMENT IN QUANTUM CHEMICAL APPLICATIONS 39 4.2. RELATIVISTIC TRANSFORMATIONS IN PARAGAUSS 41 4.3. A FORTRAN INTERFACE TO PARALLEL MATRIX ALGEBRA 44 4.3.1. DESIGN CRITERIA 46 4.3.2. SIMD PROGRAMMING MODEL 47 4.3.3. APPLICATION PROGRAMMING INTERFACE 48 4.4. INTERFACE IMPLEMENTATION 54 4.5. EVALUATION 57 4.5.1. CODE EVALUATION 57 4.5.2. PERFORMANCE RESULTS 60 5. SCHEDULING PARALLEL EIGENVALUE COMPUTATIONS IN SCF 6 5 5.1. THE GENERALIZED MATRIX EIGENVALUE PROBLEM 65 5.2. PREVIOUS PARALLELIZATION STRATEGY 67 5.3. MALLEABLE PARALLEL TASK SCHEDULING 68 5.3.1. ABSTRACT FORMULATION AND NOTATION 68 5.3.2. RELATED WORK 69 III HTTP://D-NB.INFO/1035116413 IMAGE 2 CONTENTS 5.4. THE EMPLOYED MPTS ALGORITHM 71 5.4.1. PHASE 1: PROCESSOR ALLOTMENT 71 5.4.2. PHASE 2: THE NPTS PROBLEM 73 5.5. COST FUNCTION 77 5.6. IMPLEMENTATION: SOFTWARE COMPONENTS 81 5.6.1. COST FUNCTION GENERATOR 83 5.6.2. EIGENSCHEDULER 84 5.7. PERFORMANCE RESULTS 85 6. SUMMARY 9 1 A. ATOMIC UNITS 9 3
any_adam_object	1
author	Roderus, Martin
author_facet	Roderus, Martin
author_role	aut
author_sort	Roderus, Martin
author_variant	m r mr
building	Verbundindex
bvnumber	BV040909147
classification_tum	PHY 026d CHE 150d DAT 516d MAT 658d
collection	ebook
ctrlnum	(OCoLC)835680820 (DE-599)BVBBV040909147
discipline	Physik Chemie Informatik Mathematik
format	Thesis Book
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02138nam a2200481 c 4500</leader><controlfield tag="001">BV040909147</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20130508 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">130325s2012 d\|\|\| m\|\|\| 00\|\|\| eng d</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)835680820</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV040909147</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-384</subfield><subfield code="a">DE-473</subfield><subfield code="a">DE-703</subfield><subfield code="a">DE-1051</subfield><subfield code="a">DE-824</subfield><subfield code="a">DE-29</subfield><subfield code="a">DE-12</subfield><subfield code="a">DE-91</subfield><subfield code="a">DE-19</subfield><subfield code="a">DE-1049</subfield><subfield code="a">DE-92</subfield><subfield code="a">DE-739</subfield><subfield code="a">DE-898</subfield><subfield code="a">DE-355</subfield><subfield code="a">DE-706</subfield><subfield code="a">DE-20</subfield><subfield code="a">DE-1102</subfield><subfield code="a">DE-91G</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">PHY 026d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">CHE 150d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">DAT 516d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">MAT 658d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Roderus, Martin</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Parallelization strategies for density functional software</subfield><subfield code="c">Martin Wolfgang Roderus</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2012</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">IV, 102 S.</subfield><subfield code="b">graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">München, Techn. Univ., Diss., 2012</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Paralleler Algorithmus</subfield><subfield code="0">(DE-588)4193615-2</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Eigenwertproblem</subfield><subfield code="0">(DE-588)4013802-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4113937-9</subfield><subfield code="a">Hochschulschrift</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="2"><subfield code="a">Eigenwertproblem</subfield><subfield code="0">(DE-588)4013802-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="3"><subfield code="a">Paralleler Algorithmus</subfield><subfield code="0">(DE-588)4193615-2</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Online-Ausgabe</subfield><subfield code="o">urn:nbn:de:bvb:91-diss-20121108-1115710-1-2</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">http://mediatum.ub.tum.de/node?id=1115710</subfield><subfield code="x">Verlag</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="856" ind1="4" ind2=" "><subfield code="u">https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2</subfield><subfield code="x">Resolving-System</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025888499&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ebook</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-025888499</subfield></datafield></record></collection>
genre	(DE-588)4113937-9 Hochschulschrift gnd-content
genre_facet	Hochschulschrift
id	DE-604.BV040909147
illustrated	Illustrated
indexdate	2024-07-10T00:35:03Z
institution	BVB
language	English
oai_aleph_id	oai:aleph.bib-bvb.de:BVB01-025888499
oclc_num	835680820
open_access_boolean	1
owner	DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 DE-91G DE-BY-TUM
owner_facet	DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 DE-91G DE-BY-TUM
physical	IV, 102 S. graph. Darst.
psigel	ebook
publishDate	2012
publishDateSearch	2012
publishDateSort	2012
record_format	marc
spelling	Roderus, Martin Verfasser aut Parallelization strategies for density functional software Martin Wolfgang Roderus 2012 IV, 102 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 2012 Paralleler Algorithmus (DE-588)4193615-2 gnd rswk-swf Eigenwertproblem (DE-588)4013802-1 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Quantenchemie (DE-588)4047979-1 s Dichtefunktionalformalismus (DE-588)4258514-4 s Eigenwertproblem (DE-588)4013802-1 s Paralleler Algorithmus (DE-588)4193615-2 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 http://mediatum.ub.tum.de/node?id=1115710 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025888499&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	Roderus, Martin Parallelization strategies for density functional software Paralleler Algorithmus (DE-588)4193615-2 gnd Eigenwertproblem (DE-588)4013802-1 gnd Quantenchemie (DE-588)4047979-1 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd
subject_GND	(DE-588)4193615-2 (DE-588)4013802-1 (DE-588)4047979-1 (DE-588)4258514-4 (DE-588)4113937-9
title	Parallelization strategies for density functional software
title_auth	Parallelization strategies for density functional software
title_exact_search	Parallelization strategies for density functional software
title_full	Parallelization strategies for density functional software Martin Wolfgang Roderus
title_fullStr	Parallelization strategies for density functional software Martin Wolfgang Roderus
title_full_unstemmed	Parallelization strategies for density functional software Martin Wolfgang Roderus
title_short	Parallelization strategies for density functional software
title_sort	parallelization strategies for density functional software
topic	Paralleler Algorithmus (DE-588)4193615-2 gnd Eigenwertproblem (DE-588)4013802-1 gnd Quantenchemie (DE-588)4047979-1 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd
topic_facet	Paralleler Algorithmus Eigenwertproblem Quantenchemie Dichtefunktionalformalismus Hochschulschrift
url	http://mediatum.ub.tum.de/node?id=1115710 https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025888499&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT roderusmartin parallelizationstrategiesfordensityfunctionalsoftware

Holdings

There is no print copy available.

Interlibrary loan Place Request Caution: Not in THWS collection! Get full text

MARC

Record in the Search Index

There is no print copy available.

Similar Items