Computational methods in physics, chemistry and biology: an introduction
Gespeichert in:
1. Verfasser: | |
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Format: | Buch |
Sprache: | English |
Veröffentlicht: |
Chichester [u.a.]
Wiley
2001
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Schlagworte: | |
Online-Zugang: | Beschreibung für Leser Inhaltsverzeichnis |
Beschreibung: | XIX, 201 S. Ill., graph. Darst. |
ISBN: | 047149562X |
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adam_text | COMPUTATIONAL METHODS IN PHYSICS, CHEMISTRY AND BIOLOGY AN INTRODUCTION
PAUL HARRISON THE UNIVERSITY OF LEEDS, UK JOHN WILEY & SONS, LTD
CHICHESTER / NEW YORK / WEINHEIM / BRISBANE / SINGAPORE / TORONTO
CONTENTS PREFACE XI ACKNOWLEDGEMENTS XIII ABOUT THE AUTHOR XV ABOUT THE
BOOK XVII INTRODUCTION XIX 1 NUMERICAL SOLUTIONS TO SCHROEDINGER S
EQUATION 1 1.1 PARTICLES AND CLASSICAL MECHANICS 1 1.2 WAVES AND QUANTUM
MECHANICS 6 1.3 ANALYTICAL SOLUTIONS TO SCHROEDINGER S EQUATION 11 1.4
THE SHOOTING METHOD 16 1.5 INITIAL CONDITIONS 19 1.6 COMPUTATIONAL
IMPLEMENTATION 20 1.7 APPLICATION TO PARABOLIC POTENTIALS 22 1.8
IMPROVED ENERGY EIGENVALUES 25 1.9 FURTHER CONVERGENCE TESTS: PUSHING
ACCURACY TO ITS LIMITS 28 1.10 DEDUCTION OF THE WAVE FUNCTIONS 31 1.11
THREE-DIMENSIONAL POTENTIALS 33 1.12 APPLICATION TO THE HYDROGEN ATOM 34
VII VIII CONTENTS 2 APPROXIMATE METHODS 45 2.1 SMALL CHANGES 45 2.2
NON-DEGENERATE PERTURBATION THEORY 46 2.3 COMPUTING THE FIRST-ORDER
CORRECTION 48 2.4 COMPUTING THE SECOND-ORDER CORRECTION 52 2.5
TWO-DIMENSIONAL PERTURBING POTENTIALS 55 2.6 THE VARIATIONAL METHOD 58
2.7 APPLICATION TO THE HYDROGEN ATOM 60 2.8 APPLICATION TO BIASED
QUANTUM WELLS 64 3 MATRIX METHODS 71 3.1 BASIS SETS 71 3.2 EXPANSION 74
3.3 FORMATION OF THE MATRIX EQUATION 76 3.4 SOLUTION OF THE MATRIX
EQUATION 77 3.5 COMPUTATIONAL IMPLEMENTATION FOR QUANTUM WELLS 78 3.6
CONVERGENCE TESTS: APPLICATION TO PARABOLIC POTENTIALS 82 3.7 SOLUTION
OF SCHROEDINGER S EQUATION IN SEVERAL DIMENSIONS 84 3.8 DEGENERATE
PERTURBATION THEORY 86 4 DETERMINISTIC SIMULATIONS 91 4.1 COMPLEX TIME
DEPENDENT SYSTEMS 91 4.2 CLASSICAL MECHANICS AND SPACE ROCKETS 92 4.3
SIMULATION OF LAUNCH TRAJECTORY 96 4.4 VERIFICATION OF COMPUTATIONAL
PARAMETERS 98 4.5 FUN WITH SIMULATIONS 100 4.6 INTRODUCTION TO DIFFUSION
101 4.7 THEORY 104 4.8 BOUNDARY CONDITIONS 105 4.9 NUMERICAL
IMPLEMENTATION 105 4.10 CONVERGENCE TESTS 107 4.11 CONSTANT DIFFUSION
COEFFICIENTS AND UNIVERSALITY 108 4.12 NON-LINEAR DIFFUSION 109 5
STOCHASTIC SIMULATIONS 115 5.1 STOCHASTIC OR MONTE CARLO SIMULATIONS 115
5.2 RANDOM NUMBERS 116 5.3 HOW RANDOM IS RANDOM? 117 CONTENTS IX 5.4
MONTE CARLO SIMULATIONS OF ELECTRON SCATTERING 118 5.5 TESTS AND LIMITS
121 5.6 SIMULATIONS OF THREE-LEVEL SYSTEMS 123 5.7 CHANGING
PROBABILITIES AND PAULI EXCLUSION 125 6 PERCOLATION THEORY 131 6.1
COMPLEX MANY-BODY INTERACTING SYSTEMS 131 6.2 DISEASE PROPAGATION 132
6.3 COMPUTATIONAL IMPLEMENTATION 133 6.4 THE DEPENDENCE OF INFECTION
UPON IMMUNISATION 137 6.5 THE LIMIT OF LARGE POPULATIONS AND CRITICAL
DENSITIES 140 6.6 MIXED MAGNETIC PHASES 142 7 EVOLUTIONARY METHODS 149
7.1 GENETIC ALGORITHMS 149 7.2 THE FITNESS FUNCTION 150 7.3 RANDOM
(MONTE CARLO) GENERATION OF GENOMES 150 7.4 REPRODUCTION AND NATURAL
SELECTION 156 7.5 IMPLEMENTATION OF A GENETIC ALGORITHM 160 7.6 MUTATION
AND CONCLUSION 164 8 MOLECULAR DYNAMICS 169 8.1 MODELLING MOLECULES AND
CRYSTALS 169 8.2 ATOM-ATOM INTERACTIONS AND INTERACTION POTENTIALS 170
8.3 SIMULATIONS OF ATOMIC ENSEMBLES 173 8.4 COMPUTATIONAL IMPLEMENTATION
175 8.5 INITIAL SIMULATIONS AND CONVERGENCE TESTS 179 8.6 LARGER
ENSEMBLES AND REPRODUCING NATURE 180 8.7 NON-SPHERICAL INTERACTION
POTENTIALS 182 8.8 ORGANIC MOLECULES 183 APPENDIX A: FORTRAN
IMPLEMENTATION OF THE SHOOTING METHOD 189 APPENDIX B: V 2 IN SPHERICAL
POLAR COORDINATES 191 APPENDIX C: A COMMENT ON THE COMPUTER SOURCECODES
193 APPENDIX D: NOTE FOR TUTORS 195 X CONTENTS REFERENCES 197 INDEX 199
|
any_adam_object | 1 |
author | Harrison, Paul |
author_facet | Harrison, Paul |
author_role | aut |
author_sort | Harrison, Paul |
author_variant | p h ph |
building | Verbundindex |
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callnumber-first | Q - Science |
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dewey-sort | 3519.4 |
dewey-tens | 510 - Mathematics |
discipline | Biologie Mathematik |
format | Book |
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spelling | Harrison, Paul Verfasser aut Computational methods in physics, chemistry and biology an introduction Paul Harrison Chichester [u.a.] Wiley 2001 XIX, 201 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Mathematische Physik Mathematical physics Numerical analysis Wissenschaftliches Rechnen (DE-588)4338507-2 gnd rswk-swf Chemie (DE-588)4009816-3 gnd rswk-swf Physik (DE-588)4045956-1 gnd rswk-swf Numerische Mathematik (DE-588)4042805-9 gnd rswk-swf Mathematische Physik (DE-588)4037952-8 gnd rswk-swf Mathematik (DE-588)4037944-9 gnd rswk-swf Computer (DE-588)4070083-5 gnd rswk-swf Biologie (DE-588)4006851-1 gnd rswk-swf (DE-588)4151278-9 Einführung gnd-content Mathematische Physik (DE-588)4037952-8 s DE-604 Mathematik (DE-588)4037944-9 s Biologie (DE-588)4006851-1 s Chemie (DE-588)4009816-3 s Computer (DE-588)4070083-5 s Numerische Mathematik (DE-588)4042805-9 s Physik (DE-588)4045956-1 s Wissenschaftliches Rechnen (DE-588)4338507-2 s http://www.loc.gov/catdir/description/wiley035/2001045412.html Beschreibung für Leser GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009655303&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
spellingShingle | Harrison, Paul Computational methods in physics, chemistry and biology an introduction Mathematische Physik Mathematical physics Numerical analysis Wissenschaftliches Rechnen (DE-588)4338507-2 gnd Chemie (DE-588)4009816-3 gnd Physik (DE-588)4045956-1 gnd Numerische Mathematik (DE-588)4042805-9 gnd Mathematische Physik (DE-588)4037952-8 gnd Mathematik (DE-588)4037944-9 gnd Computer (DE-588)4070083-5 gnd Biologie (DE-588)4006851-1 gnd |
subject_GND | (DE-588)4338507-2 (DE-588)4009816-3 (DE-588)4045956-1 (DE-588)4042805-9 (DE-588)4037952-8 (DE-588)4037944-9 (DE-588)4070083-5 (DE-588)4006851-1 (DE-588)4151278-9 |
title | Computational methods in physics, chemistry and biology an introduction |
title_auth | Computational methods in physics, chemistry and biology an introduction |
title_exact_search | Computational methods in physics, chemistry and biology an introduction |
title_full | Computational methods in physics, chemistry and biology an introduction Paul Harrison |
title_fullStr | Computational methods in physics, chemistry and biology an introduction Paul Harrison |
title_full_unstemmed | Computational methods in physics, chemistry and biology an introduction Paul Harrison |
title_short | Computational methods in physics, chemistry and biology |
title_sort | computational methods in physics chemistry and biology an introduction |
title_sub | an introduction |
topic | Mathematische Physik Mathematical physics Numerical analysis Wissenschaftliches Rechnen (DE-588)4338507-2 gnd Chemie (DE-588)4009816-3 gnd Physik (DE-588)4045956-1 gnd Numerische Mathematik (DE-588)4042805-9 gnd Mathematische Physik (DE-588)4037952-8 gnd Mathematik (DE-588)4037944-9 gnd Computer (DE-588)4070083-5 gnd Biologie (DE-588)4006851-1 gnd |
topic_facet | Mathematische Physik Mathematical physics Numerical analysis Wissenschaftliches Rechnen Chemie Physik Numerische Mathematik Mathematik Computer Biologie Einführung |
url | http://www.loc.gov/catdir/description/wiley035/2001045412.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009655303&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
work_keys_str_mv | AT harrisonpaul computationalmethodsinphysicschemistryandbiologyanintroduction |