Quantum Monte Carlo programming: for atoms, molecules, clusters, and solids
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH
2013
|
| Schriftenreihe: | Physics textbook
|
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | XII, 279 S. graph. Darst. |
| ISBN: | 3527408517 9783527408511 |
Internformat
MARC
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| 100 | 1 | |a Schattke, Wolfgang |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Quantum Monte Carlo programming |b for atoms, molecules, clusters, and solids |c Wolfgang Schattke and Ricardo Díez Muiño |
| 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 I X
1 A FIRST MONTE CARLO EXAMPLE 1
1.1 ENERGY O F INTERACTING CLASSICAL GAS 1 1.1.1 CLASSICAL MANY-PARTICLE
STATISTICS AND SOME THERMODYNAMICS 2 1.1.2 HOW TO SAMPLE THE PARTICLE
DENSITY? 18
2 VARIATIONAL QUANTUM MONTE CARLO FOR A ONE-ELECTRON SYSTEM 23
3 TWO ELECTRONS WITH TWO ADIABATICALLY DECOUPLED NUCLEI: HYDROGEN
MOLECULE 39 3.1 THEORETICAL DESCRIPTION O F THE SYSTEM 39 3.2 NUMERICAL
RESULTS O F MODERATE ACCURACY 42
3.3 CONTROLLING THE ACCURACY 46
3.4 DETAILS O F NUMERICAL PROGRAM 53
4 THREE ELECTRONS: LITHIUM ATOM 61
4.1 MORE ELECTRONS, MORE PROBLEMS: PARTICLE AND SPIN SYMMETRY 63 4.1.1
ANTISYMMETRY AND DECOMPOSITION O F THE MANY-BODY WAVE FUNCTION 63 4.1.2
THREE-ELECTRON WAVE FUNCTION 65 4.1.3 GENERAL WAVE FUNCTION 67
4.1.4 RELAXING SYMMETRY O F TOTAL SPIN 70 4.2 ELECTRON ORBITALS FOR THE
SLATER DETERMINANT 71 4.3 SLATER DETERMINANTS: EVALUATION AND UPDATE 76
4.4 SOME IMPORTANT OBSERVABLES IN ATOMS? 82
4.4.1 THE MODULE "OBSERVABLES" 87 4.5 STATISTICAL ACCURACY 91
4.6 GROUND STATE RESULTS 93
4.6.1 RESULTS FOR LITHIUM ATOM 93 4.6.2 CODE O F MAIN PROGRAM, MODULES
OF VARIABLES, O F STATISTIC, O F JASTROW FACTOR, AND O F OUTPUT 103 4.7
OPTIMIZATION? 115
5 MANY-ELECTRON CONFINED SYSTEMS 121 5.1 MODEL SYSTEMS WITH FEW
ELECTRONS 121
HTTP://D-NB.INFO/1029120455
IMAGE 2
V I | CONTENTS
5.2 ORTHORHOMBIC QUANTUM DOT 122
5.2.1 CONFINED SINGLE-PARTICLE WAVE FUNCTIONS 122 5.2.2 DETAILS O F
PROGRAM 123 5.2.3 ENERGY AND RADIAL DENSITY 125 5.2.4 PAIR-CORRELATION
FUNCTION 131 5.2.5 PROGRAM O F THE PAIR-CORRELATION FUNCTION 134 5.3
SPHERICAL QUANTUM DOT 136
5.3.1 FUNDAMENTALS O F DFT 137 5.3.2 DFT CALCULATION O F THE JELLIUM
CLUSTER: METHODOLOGY 138 5.3.3 QMC CALCULATION O F THE JELLIUM CLUSTER:
METHODOLOGY 140 5.3.4 QMC CODE FOR THE CALCULATION O F JELLIUM CLUSTERS
141 5.3.5 COMPARISON BETWEEN DFT AND QMC CALCULATIONS O F JELLIUM
CLUSTERS 142
6 MANY-ELECTRON ATOMIC AGGREGATES: LITHIUM CLUSTER 147 6.1 CLUSTERS AND
NANOPHYSICS 147 6.2 CUBIC BCC ARRANGEMENT O F LITHIUM ATOMS 150 6.2.1
STRUCTURE O F THE MAIN PROGRAM 150 6.2.2 SINGLE-ELECTRON WAVE FUNCTIONS
AND STRUCTURE O F THE DETERMINANT 150 6.2.3 GEOMETRIC SETTING O F THE
CLUSTER 153 6.2.4 CHANGES IN THE PROGRAM 156 6.3 THE CLUSTER:
INTERMEDIATE BETWEEN ATOM AND SOLID 163 6.3.1 L X L X L CLUSTER: LI 2
164
6.3.2 2 X 2 X 2 CLUSTER 167
6.3.3 3 X 3 X 3 CLUSTER 172
6.3.4 4 X 4 X 4 CLUSTER 174
6.3.5 CLUSTER SIZE 178
7 INFINITE NUMBER O F ELECTRONS: LITHIUM SOLID 181 7.1 INFINITE LATTICE
183
7.1.1 THE LATTICES 183
7.1.2 STRUCTURE O F THE ELECTROSTATIC POTENTIAL 186 7.1.3 EWALD
SUMMATION AND TABULATION 191 7.1.4 FINITE-SIZE EFFECTS 204 7.2 WAVE
FUNCTION 208
7.2.1 LINEAR COMBINATION O F ATOMIC ORBITALS 208 7.2.2 PLANE WAVES 210
7.3 JASTROW FACTOR 212
7.3.1 STANDARD CHOICE 213 7.3.2 PRINCIPAL IDEAS AND EXTENSIONS 215 7.4
RESULTS FOR THE 3 X 3 X 3 AND 4 X 4 X 4 SUPERLATTICE SOLID 216
8 DIFFUSION QUANTUM MONTE CARLO (DQMC) 223 8.1 TOWARDS A FIRST DQMC
PROGRAM 224 8.1.1 RELATING SCHRODINGER EQUATION TO DIFFUSION 224 8.1.2
GENERATE GAUSSIAN RANDOM NUMBERS 228
IMAGE 3
CONTENTS I V I I
8.1.3 APPLICATION 229
8.1.3.1 HARMONIC OSCILLATOR 229 8.2 CONCLUSION 235
9 EPILOGUE 237
APPENDIX 239
A.L THE INTERACTING CLASSICAL GAS: HIGH TEMPERATURE ASYMPTOTICS 239 A.2
PSEUDORANDOM NUMBER GENERATORS 241 A.3 SOME GENERALIZATION O F THE
JASTROW FACTOR 247 A.4 SERIES EXPANSION 249
A.5 * WAVE FUNCTION SYMMETRY AND SPIN 257 A.5.1 FOUR ELECTRONS 257 A.6
INFINITE LATTICE: EWALD SUMMATION 259 A.7 LATTICE SUMS: CALCULATION 263
REFERENCES 269
INDEX 273 |
| any_adam_object | 1 |
| author | Schattke, Wolfgang Díez Muiño, Ricardo 1968- |
| author_GND | (DE-588)1033439355 |
| author_facet | Schattke, Wolfgang Díez Muiño, Ricardo 1968- |
| author_role | aut aut |
| author_sort | Schattke, Wolfgang |
| author_variant | w s ws m r d mr mrd |
| building | Verbundindex |
| bvnumber | BV041075927 |
| classification_rvk | SK 955 ST 630 UK 4000 UL 1000 VC 6100 VE 5650 |
| classification_tum | MAT 629f CHE 026f |
| ctrlnum | (OCoLC)855560087 (DE-599)DNB1029120455 |
| dewey-full | 530.12 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.12 |
| dewey-search | 530.12 |
| dewey-sort | 3530.12 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik Informatik Chemie Mathematik |
| format | Book |
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| indexdate | 2024-08-03T00:42:33Z |
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| language | English |
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| physical | XII, 279 S. graph. Darst. |
| publishDate | 2013 |
| publishDateSearch | 2013 |
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| spelling | Schattke, Wolfgang Verfasser aut Quantum Monte Carlo programming for atoms, molecules, clusters, and solids Wolfgang Schattke and Ricardo Díez Muiño Weinheim Wiley-VCH 2013 XII, 279 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Physics textbook FORTRAN 95 (DE-588)4423965-8 gnd rswk-swf Elektronenzustand (DE-588)4263453-2 gnd rswk-swf Monte-Carlo-Simulation (DE-588)4240945-7 gnd rswk-swf Elektronenzustand (DE-588)4263453-2 s Monte-Carlo-Simulation (DE-588)4240945-7 s FORTRAN 95 (DE-588)4423965-8 s DE-604 Díez Muiño, Ricardo 1968- Verfasser (DE-588)1033439355 aut Erscheint auch als Online-Ausgabe, EPUB 978-3-527-67532-6 Erscheint auch als Online-Ausgabe, MOBI 978-3-527-67531-9 Erscheint auch als Online-Ausgabe, PDF 978-3-527-67574-6 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4216932&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=026052809&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Schattke, Wolfgang Díez Muiño, Ricardo 1968- Quantum Monte Carlo programming for atoms, molecules, clusters, and solids FORTRAN 95 (DE-588)4423965-8 gnd Elektronenzustand (DE-588)4263453-2 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd |
| subject_GND | (DE-588)4423965-8 (DE-588)4263453-2 (DE-588)4240945-7 |
| title | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids |
| title_auth | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids |
| title_exact_search | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids |
| title_full | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids Wolfgang Schattke and Ricardo Díez Muiño |
| title_fullStr | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids Wolfgang Schattke and Ricardo Díez Muiño |
| title_full_unstemmed | Quantum Monte Carlo programming for atoms, molecules, clusters, and solids Wolfgang Schattke and Ricardo Díez Muiño |
| title_short | Quantum Monte Carlo programming |
| title_sort | quantum monte carlo programming for atoms molecules clusters and solids |
| title_sub | for atoms, molecules, clusters, and solids |
| topic | FORTRAN 95 (DE-588)4423965-8 gnd Elektronenzustand (DE-588)4263453-2 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd |
| topic_facet | FORTRAN 95 Elektronenzustand Monte-Carlo-Simulation |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=4216932&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026052809&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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