Parallelization strategies for density functional software:
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Schlagworte: | |
| Online-Zugang: | kostenfrei https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20121108-1115710-1-2 Inhaltsverzeichnis |
| Beschreibung: | IV, 102 S. graph. Darst. |
Internformat
MARC
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| 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 | ||
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| 502 | |a München, Techn. Univ., Diss., 2012 | ||
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| 689 | 0 | 3 | |a Paralleler Algorithmus |0 (DE-588)4193615-2 |D s |
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Datensatz im Suchindex
| _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
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| 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 |