Atomic structure prediction of nanostructures, clusters and surfaces:
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH
2013
|
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | Literaturangaben |
| Beschreibung: | X, 195 S. Ill., graph. Darst. 240 mm x 170 mm |
| ISBN: | 9783527409020 9783527655052 3527409025 |
Internformat
MARC
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| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2013 | |
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Datensatz im Suchindex
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|---|---|
| adam_text |
IMAGE 1
CONTENTS
PREFACE IX
1 THE CHALLENGE O F PREDICTING ATOMIC STRUCTURE 1
1.1 EVOLUTION: REALITY AND ALGORITHMS 2
1.2 BRIEF HISTORICAL PERSPECTIVE 4
1.3 SCOPE AND ORGANIZATION OFTHIS BOOK 6
REFERENCES 7
2 THE GENETIC ALGORITHM IN REAL-SPACE REPRESENTATION 11 2.1 STRUCTURE
DETERMINATION PROBLEMS 12
2.1.1 CLUSTER STRUCTURE 12
2.1.2 CRYSTAL STRUCTURE PREDICTION 16
2.1.3 SURFACE RECONSTRUCTIONS 19 ~ ~ 2.1.4 RANGE O F APPLICATIONS 21
2.2 GENERAL PROCEDURE 23
2.3 SELECTION O F PARENT STRUCTURES 24
2.4 CROSSOVER OPERATIONS 26
2.4.1 CUT-AND-SPLICE CROSSOVER I N REAL SPACE 2 7 2.4.2 CROSSOVERS A N D
PERIODIC BOUNDARY CONDITIONS 2 8 2.5 MUTATIONS 3 0
2.5.1 ZERO-PENALTY MUTATIONS 31
2.5.2 REGULAR MUTATIONS 31
2.6 UPDATING THE GENETIC POOL: SURVIVAL O F THE FITTEST 33
2.7 STOPPING CRITERIA AND SUBSEQUENT ANALYSIS 34
REFERENCES 3 5
3 CRYSTAL STRUCTURE PREDICTION 37
3.1 COMPLEXITY O F THE ENERGY LANDSCAPE 38
3.2 IMPROVING THE EFFICIENCY O F GA 40
3.3 INTERACTION MODELS 41
3.3.1 CLASSICAL POTENTIALS 41
3.3.2 A B INITIO METHODS 42
3.3.3 ADAPTIVE CLASSICAL POTENTIALS 4 2
HTTP://D-NB.INFO/1027115810
IMAGE 2
V I CONTENTS
3.4 CREATING THE GENERATION-ZERO STRUCTURES 44
3.5 ASSESSING STRUCTURAL DIVERSITY O F THE POOL 45
3.5.1 FINGERPRINT FUNCTIONS 45
3.5.2 GENERAL FEATURES O F THE PES 4 7
3.6 VARIABLE COMPOSITION 48
3.7 EXAMPLES 51
3.7.1 IDENTIFICATION O F POST-PYRITE PHASE TRANSITIONS 51 3.7.1.1
COMPUTATIONAL DETAILS 52 3.7.1.2 RESULTS AND DISCUSSION 52
3.7.2 ULTRAHIGH-PRESSURE PHASES O F ICE 5 7
3.7.2.1 COMPUTATIONAL DETAILS 5 8 3.7.2.2 RESULTS A N D DISCUSSION 59
3.7.3 STRUCTURE AND MAGNETIC PROPERTIES O F FE-CO ALLOYS 63 3.7.3.1
COMPUTATIONAL DETAILS 63 3.7.3.2 RESULTS AND DISCUSSION 64
REFERENCES 6 7
4 OPTIMIZATION O F ATOMIC CLUSTERS 71
4.1 ALLOYS, OXIDES, A N D OTHER CLUSTER MATERIALS 71
4.2 OPTIMIZATION O F SUBSTRATE-SUPPORTED CLUSTERS VIA GA 73 4.3 GA
SOLUTION TO THE THOMSON PROBLEM 81
REFERENCES 85
5 ATOMIC STRUCTURE O F SURFACES, INTERFACES, AND NANOWIRES 87
5.1 RECONSTRUCTION O F SEMICONDUCTOR SURFACES AS A PROBLEM O F GLOBAL
OPTIMIZATION 88 5.1.1 T H E GENETIC ALGORITHM FOR SURFACE
RECONSTRUCTIONS: THE CASE OF SI(105) 8 9
5.1.1.1 COMPUTATIONAL DETAILS FOR SI(105) 89 5.1.1.2 RESULTS FOR SI(105)
91
5.1.2 NEW RECONSTRUCTIONS FOR A RELATED SURFACE, SI(103) 95 5.1.3 MODEL
RECONSTRUCTIONS FOR SI(337), A N UNSTABLE SURFACE: GA FOLLOWED BY DFT
RELAXATIONS 99 5.1.3.1 RESULTS FOR SI(337) MODELS 101 5.1.3.2 DISCUSSION
106
5.1.4 ATOMIC STRUCTURE O F STEPS O N HIGH-INDEX SURFACES 107 5.1.4.1
SUPERCELL GEOMETRY AND ALGORITHM DETAILS 107 5.1.4.2 RESULTS FOR STEP
STRUCTURES O N SI(L 14) 110 5.2 GENETIC ALGORITHM FOR INTERFACE
STRUCTURES 114
5.2.1 GA FOR GRAIN BOUNDARY STRUCTURE OPTIMIZATION 115 5.2.2 STRUCTURES
GENERATED BY GA 116
5.2.3 GRAIN BOUNDARY ENERGY CALCULATIONS 121 5.3 NANOWIRE A N D NANOTUBE
STRUCTURES VIA GA OPTIMIZATION 123 5.3.1 PASSIVATED SILICON NANOWIRES
123 5.3.2 ONE-DIMENSIONAL NANOSTRUCTURES U N D E R RADIAL CONFINEMENT
130
IMAGE 3
CONTENTS V I I
5.3.2.1 INTRODUCTION 131
5.3.2.2 DESCRIPTION O F THE ALGORITHM 132 5.3.2.3 RESULTS FOR PROTOTYPE
NANOTUBES 135 5.3.2.4 DISCUSSION 139
5.3.2.5 CONCLUDING REMARKS 144 REFERENCES 144
6 OTHER METHODOLOGIES FOR INVESTIGATING ATOMIC STRUCTURE 149 6.1
PARALLEL TEMPERING MONTE CARLO ANNEALING 151 6.1.1 GENERAL
CONSIDERATIONS 151
6.1.2 ADVANTAGES O F THE PARALLEL TEMPERING ALGORITHM AS A GLOBAL
OPTIMIZER 153 6.1.3 DESCRIPTION O F THE ALGORITHM 154
6.2 BASIN HOPPING MONTE CARLO 158
6.3 OPTIMIZATION VIA MINIMA HOPPING 160
6.4 THE METADYNAMICS APPROACH 163
6.5 COMPARATIVE STUDIES BETWEEN GA AND OTHER STRUCTURAL OPTIMIZATION
TECHNIQUES 165 6.5.1 RECONSTRUCTIONS O F SI(114): COMPARISON BETWEEN GA
AND PTMC 165 6.5.1.1 PTMC RESULTS 166
6.5.1.2 GA RESULTS 167
6.5.1.3 DFT CALCULATIONS 167 6.5.1.4 STRUCTURAL MODELS FOR SI(114) 169
6.5.1.5 DISCUSSION 174
6.5.1.6 CONCLUDING REMARKS 175 6.5.2 CRYSTAL STRUCTURE PREDICTION:
COMPARISON BETWEEN GA A N D M H 175 6.5.2.1 GA APPLIED TO AL XSC!_X
ALLOYS 176 6.5.2.2 BORON 180
6.5.2.3 MINIMA HOPPING 182
REFERENCES 185
7 PERSPECTIVES AND OUTLOOK 187
7.1 EXPANSION THROUGH THE COMMUNITY 187
7.2 FUTURE ALGORITHM DEVELOPMENTS 187
7.3 PROBLEMS TO TACKLE - DISCOVERY VERSUS DESIGN 188
INDEX 191 |
| any_adam_object | 1 |
| author | Ciobanu, Cristian V. Wang, Cai-Zhuang Ho, Kai-Ming |
| author_GND | (DE-588)1032963360 (DE-588)1032963751 (DE-588)1032963808 |
| author_facet | Ciobanu, Cristian V. Wang, Cai-Zhuang Ho, Kai-Ming |
| author_role | aut aut aut |
| author_sort | Ciobanu, Cristian V. |
| author_variant | c v c cv cvc c z w czw k m h kmh |
| building | Verbundindex |
| bvnumber | BV040916979 |
| classification_rvk | UQ 3100 VE 9850 |
| classification_tum | CHE 026f |
| ctrlnum | (OCoLC)839925115 (DE-599)DNB1027115810 |
| dewey-full | 530.4110151962 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.4110151962 |
| dewey-search | 530.4110151962 |
| dewey-sort | 3530.4110151962 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| indexdate | 2024-08-21T00:39:36Z |
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| isbn | 9783527409020 9783527655052 3527409025 |
| language | English |
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| physical | X, 195 S. Ill., graph. Darst. 240 mm x 170 mm |
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| spelling | Ciobanu, Cristian V. Verfasser (DE-588)1032963360 aut Atomic structure prediction of nanostructures, clusters and surfaces Cristian V. Ciobanu ; Cai-Zhuang Wang, and Kai-Ming Ho Weinheim Wiley-VCH 2013 X, 195 S. Ill., graph. Darst. 240 mm x 170 mm txt rdacontent n rdamedia nc rdacarrier Literaturangaben Genetischer Algorithmus (DE-588)4265092-6 gnd rswk-swf Zwischenatomare Kraft (DE-588)4253455-0 gnd rswk-swf Festkörper (DE-588)4016918-2 gnd rswk-swf Kristallstruktur (DE-588)4136176-3 gnd rswk-swf Festkörper (DE-588)4016918-2 s Kristallstruktur (DE-588)4136176-3 s Zwischenatomare Kraft (DE-588)4253455-0 s Genetischer Algorithmus (DE-588)4265092-6 s DE-604 Wang, Cai-Zhuang Verfasser (DE-588)1032963751 aut Ho, Kai-Ming Verfasser (DE-588)1032963808 aut X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4166011&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025896198&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Ciobanu, Cristian V. Wang, Cai-Zhuang Ho, Kai-Ming Atomic structure prediction of nanostructures, clusters and surfaces Genetischer Algorithmus (DE-588)4265092-6 gnd Zwischenatomare Kraft (DE-588)4253455-0 gnd Festkörper (DE-588)4016918-2 gnd Kristallstruktur (DE-588)4136176-3 gnd |
| subject_GND | (DE-588)4265092-6 (DE-588)4253455-0 (DE-588)4016918-2 (DE-588)4136176-3 |
| title | Atomic structure prediction of nanostructures, clusters and surfaces |
| title_auth | Atomic structure prediction of nanostructures, clusters and surfaces |
| title_exact_search | Atomic structure prediction of nanostructures, clusters and surfaces |
| title_full | Atomic structure prediction of nanostructures, clusters and surfaces Cristian V. Ciobanu ; Cai-Zhuang Wang, and Kai-Ming Ho |
| title_fullStr | Atomic structure prediction of nanostructures, clusters and surfaces Cristian V. Ciobanu ; Cai-Zhuang Wang, and Kai-Ming Ho |
| title_full_unstemmed | Atomic structure prediction of nanostructures, clusters and surfaces Cristian V. Ciobanu ; Cai-Zhuang Wang, and Kai-Ming Ho |
| title_short | Atomic structure prediction of nanostructures, clusters and surfaces |
| title_sort | atomic structure prediction of nanostructures clusters and surfaces |
| topic | Genetischer Algorithmus (DE-588)4265092-6 gnd Zwischenatomare Kraft (DE-588)4253455-0 gnd Festkörper (DE-588)4016918-2 gnd Kristallstruktur (DE-588)4136176-3 gnd |
| topic_facet | Genetischer Algorithmus Zwischenatomare Kraft Festkörper Kristallstruktur |
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