Monte Carlo and molecular dynamics of condensed matter systems: Como, 3 - 28 July 1995
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| Format: | Conference Proceeding Book |
|---|---|
| Language: | English Italian |
| Published: |
Bologna - Italy
Ed. Compositori
1996
|
| Series: | Società Italiana di Fisica: Atti di conferenze
49 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Paralleltitel: Monte Carlo e dinamica molecolare di sistemi di materia condensata |
| Physical Description: | XLV, 957 S. Ill., graph. Darst. |
| ISBN: | 8877940786 |
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| 245 | 1 | 0 | |a Monte Carlo and molecular dynamics of condensed matter systems |b Como, 3 - 28 July 1995 |c Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Italian Physical Society. Ed. by K. Binder ... |
| 246 | 1 | 3 | |a Monte Carlo e dinamica molecolare di sistemi di materia condensata |
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| adam_text | ITALIAN PHYSICAL SOCIETY CONFERENCE PROCEEDINGS VOLUME 49 EUROCONFERENCE
ON COMPUTER SIMULATION IN CONDENSED MATTER PHYSICS AND CHEMISTRY MONTE
CARLO AND MOLECULAR DYNAMICS OF CONDENSED MATTER SYSTEMS EDITED BY K.
BINDER AND G. CICCOTTI CORAO, 3-28 JULY 1995 UNTVERSITATSBIBUOTHEK
HANNOVER TECHNISCHE INFORMATIONSBIBLIOTHEK ITALIAN PHYSICAL SOCIETY
BOLOGNA - ITALY CONTENTS PREFACE V ACKNOWLEDGEMENTS IX ORGANIZERS XIII
LECTURERS XIV STUDENTS XIX VISITORS XXV CONTENTS XXIX PARTI STATISTICAL
MECHANICS AND SIMULATION METHODS CHAPTER 1 STATISTICAL MECHANICS FOR
COMPUTER SIMULATORS 3 BY DAAN FRENKEL 1 INTRODUCTION 7 1.1 WHO NEEDS
STATISTICAL MECHANICS? 7 2 ENTROPY AND TEMPERATURE 8 2.1 SYSTEM AT
CONSTANT TEMPERATURE 9 2.2 OTHER ENSEMBLES . 11 3 FLUCTUATIONS 12 3.1
HISTOGRAMS AND LANDAU FREE ENERGIES 13 4 CLASSICAL STATISTICAL MECHANICS
14 4.1 ERGODICITY 16 5 FREE ENERGY AND PHASE BEHAVIOR 18 5.1
THERMODYNAMIC INTEGRATION 18 5.2 TRACING COEXISTENCE CURVES 20 XXIX XXX
6 PERTURBATION THEORY 21 6.1 PERTURBATION THEORY FOR HARD-CORE SYSTEMS?
23 7 MEAN-FIELD THEORY 25 8 ONSAGER S REGRESSION HYPOTHESIS 26 9 LINEAR
RESPONSE THEORY 29 9.1 STATIC RESPONSE 30 9.2 DYNAMIC RESPONSE 31 9.3
DISSIPATION 33 9.4 RARE EVENTS 38 REFERENCES 41 CHAPTER 2 INTRODUCTION
TO MOLECULAR DYNAMICS METHODS 43 BY M. SPRIK 1 INTRODUCTION 47 2 BASIC
MOLECULAR DYNAMICS 48 2.1 NEWTON S EQUATIONS OF MOTION 48 2.2 CRITERIA
FOR TIME ITERATION IN MD 49 2.3 VERLET ALGORITHM 50 3 DYNAMICS IN PHASE
SPACE 51 3.1 HAMILTONIAN DYNAMICS 51 3.2 LIOUVILLE OPERATORS 53 3.3
FACTORIZATION OF PHASE SPACE PROPAGATORS 55 4 MD UNDER CONSTANT PRESSURE
AND TEMPERATURE 56 4.1 EQUILIBRIUM STATISTICAL MECHANICS 57 4.2
INSTANTANEOUS TEMPERATURE AND PRESSURE 58 4.3 CONSTANT PRESSURE MD 61
4.4 CONSTANT TEMPERATURE MD 64 5 MULTIPLE TIME SCALES 66 5.1 CONSTRAINT
DYNAMICS 67 5.2 MULTIPLE TIME STEPS 69 6 LONG-RANGE INTERACTIONS 70 6.1
DIELECTRICS 70 6.2 THE REACTION FIELD METHOD 73 6.3 EWALD SUMMATION 75
6.4 POLARIZATION FLUCTUATIONS AND DIELECTRICS 79 7 FREE ENERGY AND RARE
EVENTS 82 7.1 POTENTIAL OF MEAN FORCE AND REVERSIBLE WORK 82 7.2
CONSTRAINTS AND FREE ENERGY 84 REFERENCES 87 CHAPTER 3 MOLECULAR
DYNAMICS FOR HARD PARTICLES 89 BY MICHAEL P. ALLEN 1 INTRODUCTION 93 2
MOTIVATION 93 2.1 HARD PARTICLE MODELS 93 2.2 HARD PARTICLE REFERENCE
SYSTEMS 94 2.3 MOLECULAR TIMESCALES 94 3 SIMULATION METHOD 95 3.1 FREE
FLIGHT DYNAMICS 95 3.2 LOCATING COLLISIONS 95 3.3 COLLISION DYNAMICS 96
3.4 HOUSEKEEPING 97 4 CALCULATION OF RESULTS 98 5 CASE STUDY * 100
REFERENCES 105 CHAPTER 4 MOLECULAR DYNAMICS SIMULATION OF RARE EVENTS:
CALCULATION OF RATE CONSTANTS 107 BY GIOVANNI CICCOTTI AND MAURO
FERRARIO 1 INTRODUCTION 111 2 REACTIVE FLUX CORRELATION FORMULAS AND
BLUE MOON ENSEMBLE 112 2.1 THEORY 112 2.2 BLUE MOON ENSEMBLE 113 3
QUANTUM EXTENSIONS 117 3.1 ADIABATIC DYNAMICS 118 3.2 PATH INTEGRAL
MOLECULAR DYNAMICS 120 REFERENCES 122 CHAPTER 5 INTRODUCTION TO MONTE
CARLO METHODS I 123 BY K. BINDER 1 PRELIMINARIES AND OVERVIEW 127 2
CALCULATION OF THERMODYNAMIC AVERAGES BY IMPORTANCE SAMPLING MONTE CARLO
METHODS 129 3 APPLICATION OF THE MONTE CARLO METHOD TO STUDY THE PHASE
TRANSITION OF THE ISING MODEL 133 4 SOLID-LIQUID TRANSITION OF HARD
DISKS 136 5 APPLICATION OF MONTE CARLO SIMULATION TO STUDY
INTERDIFFUSION IN BINARY MIXTURES 140 REFERENCES 144 CHAPTER 6
INTRODUCTION TO MONTE CARLO METHODS II * 147 BY DIETRICH STAUFFER 1 DOWN
WITH VIENNA IMPERIALISM 151 2 DETAILED BALANCE AND OTHER FUNDAMENTALS
151 3 DYNAMICS 154 4 ERROR ESTIMATES 157 5 SUMMARY 162 REFERENCES 162
XXX11 CHAPTER 7 CONFIGURATIONAL-BIAS MONTE CARLO 163 BY DAAN FRENKEL AND
GERMONDA MOOIJ 1 INTRODUCTION 167 1.1 DETAILED BALANCE 168 1.2
ROSENBLUTH SAMPLING 168 1.3 CBMC AS DYNAMIC ROSENBLUTH SAMPLING 169
1.4 CONTINUOUSLY DEFORMABLE CHAIN 170 2 EFFICIENCY OF
CONFIGURATIONAL-BIAS MONTE CARLO 172 2.1 REMARK 174 3 RESULTS 175
REFERENCES 177 PART II PHASE TRANSITIONS CHAPTER 8 THEORY OF PHASE
TRANSITIONS BEYOND MEAN FIELD THEORY 181 BY D. P. LANDAU 1 2 3 4 5 6 7 8
INTRODUCTION CRITICAL PHENOMENA 2.1 CRITICAL EXPONENT RELATIONS 2.2
SCALING FUNCTIONS 2.3 SCALING LAWS 2.4 UNIVERSALITY 2.5 MULTICRITICAL
PHENOMENA 2.6 SURFACE CRITICAL PHENOMENA LANDAU THEORY 3.1 EXPANSION AND
POWER LAWS 3.2 . GINZBURG CRITERION RENORMALIZATION GROUP THEORY 4.1
FUNDAMENTAL IDEAS 4.2 REAL SPACE METHODS 4.3 MOMENTUM-SPACE FORMULATION
DYNAMICAL CRITICAL PHENOMENA DYNAMICS AT FIRST-ORDER TRANSITIONS LONG
FLEXIBLE POLYMERS AND THE ANALOGY TO CRITICAL PHENOMENA SUMMARY
REFERENCES 185 185 186 188 189 190 191 193 195 195 197 198 198 201 204
205 208 210 212 212 XXX111 CHAPTER 9 SIMULATION OF PHASE TRANSITIONS:
CRITICAL PHENOMENA 215 BY B. DUNWEG 1 INTRODUCTION I: A BRIEF REPETITION
OF SCALING IDEAS 219 2 INTRODUCTION II: THE COMPUTATIONAL CHALLENGE 222
3 FINITE-SIZE SCALING 224 3.1 THE ORDER PARAMETER DISTRIBUTION FUNCTION
224 3.2 FINITE-SIZE SCALING FOR USUAL SECOND-ORDER TRANSITIONS 226 3.3
FINITE-SIZE SCALING FOR MEAN-FIELD-LIKE SECOND-ORDER TRANSITIONS 229 3.4
FINITE-SIZE SCALING FOR FIRST-ORDER TRANSITIONS 230 4 REWEIGHTING
TECHNIQUES 232 4.1 REWEIGHTING USED FOR DATA ANALYSIS 232 4.2 A SIDE
REMARK: DETERMINATION OF FREE ENERGIES VIA THERMODY- NAMIC INTEGRATION,
MULTIPLE HISTOGRAMS OR MULTISTAGE SAMPLING 234 4.3 REWEIGHTING BUILT
INTO THE SIMULATION PROCEDURE: UMBRELLA SAMPLING , MULTICANONICAL
ENSEMBLE , ENTROPIC SAMPLING 235 4.4 EXPANDED ENSEMBLE , SIMULATED
TEMPERING 237 5 ESTIMATES FOR CRITICAL PARAMETERS 238 6 SIMULATION OF
DYNAMIC CRITICAL PHENOMENA 240 6.1 CORRELATION FUNCTIONS AT T C 241 6.2
QUENCHES TO T C 242 7 MORE COMPLICATED HAMILTONIANS 244 8 THE
INTERFACIAL FREE ENERGY 249 REFERENCES 253 CHAPTER 10 SIMULATION AND
PHASE DIAGRAMS 255 BY MICHAEL P. ALLEN 1 INTRODUCTION 259 1.1
THERMODYNAMIC BACKGROUND 259 1.2 SIMULATIONS NEAR A FIRST-ORDER PHASE
TRANSITION 260 1.3 METHODS 262 2 TRAVERSING PHASE TRANSITIONS 262 3 FREE
ENERGIES 263 3.1 STUDIES OF MELTING 265 3.2 STUDIES OF THE
ISOTROPIC-NEMATIC TRANSITION 266 3.3 FREE ENERGY DIFFERENCES 266 4
CHEMICAL POTENTIALS 269 4.1 INTRODUCTION 269 4.2 EXCLUDED VOLUME MAP
SAMPLING 270 4.3 BIASED SAMPLING 271 4.4 MIXTURES 272 4.5 GRADUAL
INSERTION 272 4.6 PRACTICALITIES 274 5 BULK PHASE COEXISTENCE 275 6
GIBBS ENSEMBLE 277 6.1 INTRODUCTION 277 XXXIV 1 2 3 4 5 6 7 INTRODUCTION
SIMPLE MODELS AVERAGING RANDOM FERROMAGNET RANDOM FIELD ISING MODEL SPIN
GLASSES CONCLUSIONS REFERENCES 6.2 EXCLUDED VOLUME MAP SAMPLING 279 6.3
BIASED SAMPLING 279 6.4 MIXTURES 279 6.5 GRADUAL TRANSFER 279 7 ORDER
PARAMETER DISTRIBUTIONS 280 8 CONCLUSIONS 281 REFERENCES 282 CHAPTER 11
PHASE TRANSITIONS IN RANDOM SYSTEMS 285 BY A. P. YOUNG 289 289 291 293
297 301 305 306 CHAPTER 12 MONTE CARLO SIMULATIONS OF INTERFACIAL
PHENOMENA 309 BY D. P. LANDAU 1 INTRODUCTION 313 2 MODEL AND SIMULATION
TECHNIQUE 314 3 WETTING IN THICK FILMS 315 3.1 CRITICAL WETTING 315 3.2
FIRST ORDER WETTING AND LAYERING TRANSITIONS 316 4 THIN FILMS WITH EQUAL
WALLS: CAPILLARY CONDENSATION 317 5 THIN FILMS WITH COMPETING WALLS:
INTERFACE DELOCALIZATION 319 6 CONCLUSIONS 322 REFERENCES 323 CHAPTER 13
MOLECULAR DYNAMICS SIMULATION OF LIPID BILAYERS 325 BY DOUGLAS J.
TOBIAS, KECHUAN TU AND MICHAEL L. KLEIN 1 INTRODUCTION 329 1.1
EXPERIMENTAL OBSERVATIONS ON LIPID BILAYER STRUCTURE AND DYNAMICS330 1.2
MEMBRANE SIMULATIONS 331 2 CONSTANT PRESSURE AND TEMPERATURE MD 332 2.1
STATISTICAL MECHANICS OF EXTENDED SYSTEMS 333 2.2 CONSTANT NPT MD IN
FULLY FLEXIBLE SIMULATION CELLS 333 2.3 PRACTICAL ASPECTS 335 3
POTENTIAL FUNCTION FOR LIPIDS 336 3.1 HEADGROUP AND GLYCEROL ESTER
REGIONS 336 3.2 HYDROCARBON CHAINS 337 XXXV 4 RESULTS FOR GEL AND LIQUID
CRYSTAL PHOSPHOLIPID BILAYERS 337 REFERENCES 342 CHAPTER 14 INTERPLAY OF
MELTING, WETTING, OVERHEATING AND FACETING ON METAL SURFACES: THEORY AND
SIMULATION. 345 BY FRANCESCO D. DI TOLLA, ERIO TOSATTI AND FURIO
ERCOLESSI 1 OVERVIEW OF THE HIGH TEMPERATURE BEHAVIOR OF CRYSTAL
SURFACES 349 2 SURFACE MELTING, NON-MELTING, FACETING, AND LAYERING 351
2.1 PHENOMENOLOGICAL THEORY FOR SURFACE MELTING: REVIEW 351 2.2 SURFACE
FREE ENERGY ANISOTROPY AND CRYSTAL SHAPE 354 2.3 INTRODUCTION TO
FACETING 356 2.4 SURFACE NON-MELTING AND OVERHEATING 360 2.5 INCOMPLETE
MELTING 360 2.6 LAYERING AT LIQUID METAL SURFACES 360 2.7 EXISTING
SIMULATIONS OF SURFACE MELTING/NON-MELTING AND OVERHEATING - 361 3
SURFACE SIMULATIONS WITH MD: TECHNICAL ISSUES 363 3.1 THE GLUE POTENTIAL
364 3.2 DETERMINATION OF T M 366 3.3 PROCESSING OF THE SIMULATION
RESULTS 366 4 SIMULATION OF MELTING/NONMELTING AT SURFACES: RESULTS 368
4.1 A CASE OF SURFACE MELTING: AL( 110) . 368 4.2 NONMELTING AND
OVERHEATING: AL(LLL) AND AL(100) 372 4.3 A CASE OF INCOMPLETE SURFACE
MELTING: PB(100) 378 4.4 SIMULATION OF LIQUID SURFACES 379 5 LAYERING
AND THE MICROSCOPIC ORIGIN OF NON-MELTING 381 5.1 THE CHANGEABLE ROLE OF
THE LAYERING FORCES ON SURFACE MELTING 381 5.2 DEPENDENCE OF THE
INTERACTION ON THE ORIENTATION 383 5.3 SIMULATED RECRYSTALLIZATIONS 387
6 INTERPLAY BETWEEN NON-MELTING, WETTING, AND FACETING 390 6.1 WETTING A
SOLID SURFACE WITH A DROP OF MELT: THEORY 390 6.2 NON-MELTING INDUCED
FACETING 393 6.3 QUANTITATIVE RESULTS, AND MD SIMULATIONS 393 6.4
COMPARISON WITH EXPERIMENTS 394 7 SUMMARY, AND OUTLOOK 396 REFERENCES
396 XXXV1 PART III QUANTUM THEORY AND SIMULATIONS CHAPTER 15 QUANTUM
THEORY 401 BY HANS DE RAEDT 1 INTRODUCTION 405 2 EXACT DIAGONALIZATION
407 2.1 METHODS TO COMPUTE THE FULL SPECTRUM 407 2.2 METHODS TO COMPUTE
THE PART OF SPECTRUM 407 3 VARIATIONAL METHODS 410 3.1 FUNDAMENTAL
THEOREMS 410 3.2 TRIAL STATE APPROACH 411 3.3 RECURSIVE VARIATIONAL
TECHNIQUES 412 3.4 STOCHASTIC DIAGONALIZATION 413 3.5 COMPUTATION OF
PHYSICAL PROPERTIES 414 4 TROTTER-SUZUKI FORMULAE 415 5 PATH INTEGRALS
419 6 QUANTUM DYNAMICS 421 6.1 APPLICATION: QUANTUM INTERFERENCE OF TWO
IDENTICAL PARTICLES 427 7 QUANTUM MONTE CARLO: APPLICATION 430 7.1
THEORY 431 7.2 HUBBARD-STRATONOVITCH TRANSFORMATION 433 7.3 APPLICATION
435 REFERENCES 440 CHAPTER 16 PATH INTEGRAL MONTE CARLO METHODS FOR
FERMIONS 443 BY D. M. CEPERLEY 1 INTRODUCTION 447 2 IMAGINARY TIME PATH
INTEGRALS 449 3 THE DIRECT FERMION PATH INTEGRAL METHOD 451 4 THE
RESTRICTED PATH INTEGRAL METHOD * 454 5 THE REFERENCE POINT 457 6 AN
EXAMPLE OF RESTRICTED PATHS 458 7 NODES OF THE DENSITY MATRIX 460 8 SOME
TECHNICAL DETAILS OF RPIMC 466 8.1 THE ACTION 466 8.2 SAMPLING
RESTRICTED PATHS 471 9 PERMUTATIONS, THE MOMENTUM DISTRIBUTION AND FERMI
LIQUIDS 473 10 OTHER FERMION METHODS 475 XXXV11 10.1 HALL S METHOD 475
10.2 SLICE-WISE ANTISYMMETRIZATION 476 10.3 IGNORING THE SIGN 477 10.4
CANCELLATION 477 11 CURRENT APPLICATIONS OF FERMION PATH INTEGRALS 478
12 FUTURE PROSPECTS 479 REFERENCES 481 CHAPTER 17 MONTE CARLO
VARIATIONAL THEORY OF CONDENSED PHASES OF 4 HE 483 BY D.E. GALLI AND L.
REATIO 1 INTRODUCTION 487 2 SHADOW WAVE FUNCTION 489 2.1 LIQUID AND
SOLID BULK 4 HE 489 2.2 LOCAL DENSITY SHADOW WAVE FUNCTION 490 3
SELF-BINDING OF A QUANTUM SYSTEM 491 3.1 SHADOW WAVE FUNCTION FOR A
SELF-BOUND STATE 492 3.2 FILM 493 3.3 CLUSTERS 495 4 EXCITED STATES 496
4.1 FEYNMAN SHADOW WAVE FUNCTION (F-SWF) 496 4.2 FEYNMAN-COHEN SHADOW
WAVE FUNCTION (FC-SWF) 497 5 CONCLUSION 498 REFERENCES 499 CHAPTER 18
PATH INTEGRAL SIMULATIONS OF ADSORBED MOLECULAR LAYERS: PHASE
TRANSITIONS501 BY MARTINA KREER AND PETER NIELABA 1 INTRODUCTION 505 2
ORIENTATIONAL PHASE TRANSITIONS IN ADSORBED MONOLAYERS 505 2.1 THE ORDER
OF THE HERRINGBONE TRANSITION OF N2 ON GRAPHITE 505 2.2 QUANTUM EFFECTS
ON THE ORIENTATIONAL PHASE TRANSITION 506 3 PHASE TRANSITIONS IN
CLASSICAL AND QUANTUM 2D FLUIDS 508 3.1 PHASE TRANSITIONS IN NONADDITIVE
SYMMETRIC HARD DISC FLUIDS 508 3.2 PATH INTEGRAL MONTE CARLO SIMULATIONS
IN THE GIBBS ENSEMBLE 509 3.3 DENSITY FUNCTIONAL THEORY 510 3.4 I?2 AND
D2 ADSORBED ON GRAPHITE 511 4 RANDOM-FIELD INDUCED ROUNDING OF THE
ISING-TYPE TRANSITION IN PHYSISORBED {CO) - X (N2) X MIXTURES * 513 5
SUMMARY 516 REFERENCES 517 CHAPTER 19 CLUSTER ALGORITHMS WITH EMPHASIS
ON QUANTUM SPIN SYSTEMS 519 BY J. E. GUBERNATIS AND N. KAWASHIMA 1
INTRODUCTION 523 XXXVM 2 BACKGROUND 524 2.1 MONTE CARLO REFRESHER 524
2.2 SWENDSEN-WANG ALGORITHM 525 2.3 THE FORTUIN-KASTELEYN TRANSFORMATION
526 2.4 CLUSTER ALGORITHM CHARACTERISTICS . 528 3 CLUSTER ALGORITHM
CONSTRUCTION 529 3.1 DUAL MONTE CARLO 529 3.2 FREE CLUSTER ALGORITHMS
530 3.3 THE LINEAR SYSTEM OF EQUATIONS 530 3.4 LABELING AND JOINT
PROBABILITIES 530 3.5 CLUSTER ALGORITHMS WITH LOCAL LABELING RULES 531
3.6 INTERIM SUMMARY 532 4 QUANTUM SPIN SYSTEMS 532 4.1 CLUSTER
ALGORITHM: S * | FERROMAGNETIC HEISENBERG MODEL 532 4.2 CLUSTER
ALGORITHM: S = 1 FERROMAGNETIC HEISENBERG MODEL 536 4.3 CLUSTER
ALGORITHM: GENERAL XYZ MODEL 539 5 SUMMARY 540 REFERENCES 542 CHAPTER 20
FEYNMAN PATH CENTROID METHODS FOR CONDENSED PHASE QUANTUM DYNAMICS545 BY
GREGORY A. VOTH 1 INTRODUCTION 549 2 ACTIVATED DYNAMICS AND QUANTUM
TRANSITION STATE THEORY 550 2.1 FORMALISM 550 2.2 SELECTED APPLICATIONS
550 3 THE CENTROID MOLECULAR DYNAMICS METHOD 552 3.1 FORMALISM 552 3.2
NUMERICAL APPLICATIONS OF CMD 554 4 CONCLUDING REMARKS 556 REFERENCES
556 PART IV DENSITY FUNCTIONAL APPROACH CHAPTER 21 DENSITY FUNCTIONAL
THEORY 561 BY WALTER KOHN 1 INTRODUCTION 565 2 BASIC DENSITY FUNCTIONAL
THEORY 566 3 GENERALIZATIONS [2,3,4] 569 XXXIX 4 SOME REPRESENTATIVE
QUANTITATIVE RESULTS 569 5 A DFT/DENSITY MATRIX METHOD SCALING LINEARLY
WITH THE NUMBER OF ATOMS [12] 570 REFERENCES 572 CHAPTER 22 DENSITY
FUNCTIONAL METHODS AT FINITE TEMPERATURE 573 BY JEAN-PIERRE HANSEN AND
ENRICO SMARGIASSI 1 INHOMOGENEOUS SYSTEMS AND EFFECTIVE INTERACTIONS 577
2 DENSITY FUNCTIONAL THEORY: BASIC PRINCIPLES AND STANDARD
APPROXIMATIONS 579 2.1 LINEAR RESPONSE 582 2.2 GRADIENT EXPANSION 582
2.3 MEAN-FIELD APPROXIMATION 583 2.4 FUNCTIONAL TAYLOR EXPANSION 584 3 A
GENTLE APPLICATION OF DFT: SEDIMENTATION EQUILIBRIUM AND OSMOTIC
EQUATION-OF-STATE 584 4 A DENSITY FUNCTIONAL APPROACH TO
POLYELECTROLYTES 586 5 AB-INITIO MONTE CARLO SAMPLING 590 6 THE
QUANTUM REGIME: ORBITAL-FREE DENSITY FUNCTIONALS 594 6.1 THOMAS-FERMI
MOLECULAR DYNAMICS 596 6.2 GRADIENT CORRECTION TO TF 597 6.3 THE
HOHENBERG-KOHN FUNCTIONAL 597 6.4 HYBRID FUNCTIONALS 598 6.5 KOHN-SHAM
VS. ORBITAL-FREE FUNCTIONALS 598 REFERENCES 599 CHAPTER 23 MOLECULAR
DYNAMICS FROM FIRST PRINCIPLES 601 BY R. CAR 1 INTRODUCTION 605 2 THE
POTENTIAL ENERGY FUNCTION 607 3 THE FIRST-PRINCIPLES MOLECULAR DYNAMICS
EQUATIONS 613 4 APPLICATIONS TO PHASE TRANSITIONS. 620 5 EXCITED STATE
MOLECULAR DYNAMICS 626 REFERENCES 632 CHAPTER 24 CAR-PARRINELLO METHOD
AND ADIABATIC INVARIANTS 635 BY G. PASTORE 1 INTRODUCTION 639 2 FROM
PARAMETRIC OPTIMIZATION TO ADIABATIC DYNAMICS 640 3 ADIABATIC INVARIANTS
AND DEPARTURE FROM THE MINIMUM 643 4 THE EVOLUTION OF THE SLOW VARIABLES
646 5 CONCLUSIONS 647 REFERENCES 647 XL CHAPTER 25 PATH INTEGRALS AND AB
INITIO MOLECULAR DYNAMICS 649 BY AH ALAVI 1 INTRODUCTION 653 2
STATISTICAL MECHANICAL PRELIMINARIES 653 2.1 ONE-ELECTRON SYSTEMS 653 3
PATH INTEGRATION 654 4 PATH INTEGRATION: AN APPLICATION 656 5 REAL-SPACE
PROPAGATORS 657 6 HIGHER-ORDER PROPAGATORS 658 7 MOLECULAR DYNAMICS 658
8 MANY-ELECTRON SYSTEMS - NON-INTERACTING 659 9 INTERACTING ELECTRONS -
FINITE TEMPERATURE DFT 661 REFERENCES 666 PART V POLYMERS, PROTEINS
ETC... CHAPTER 26 COMPUTER SIMULATION METHODS FOR POLYMER PHYSICS 669 BY
KURT KREMER 1 INTRODUCTION 673 2 POLYMER SIMULATIONS: GENERAL
CONSIDERATIONS 675 3 ALGORITHMS FOR STATIC PROPERTIES 677 3.1 STATIC
METHODS FOR ISOLATED CHAINS 677 3.2 DYNAMIC METHODS FOR STATIC
PROPERTIES 687 3.3 MORE COMPLEX SINGLE POLYMER PROBLEMS: TWO EXAMPLES
692 4 SIMULATIONS OF POLYMER DYNAMICS 694 4.1 BOND FLUCTUATION ALGORITHM
697 4.2 MOLECULAR DYNAMICS 700 4.3 MONTE CARLO VERSUS MOLECULAR DYNAMICS
FOR MELTS 701 5 DYNAMICS OF MELTS: REPTATION 702 5.1 MONOMER MOTION AND
RELAXATION FUNCTIONS * 702 5.2 COMPARISON TO EXPERIMENT 707 5.3 THE
CROSSOVER FROM SEMI-DILUTE AND DEVIATIONS FROM ROUSE 708 6 EXTENSIONS:
GLASSES AND NETWORKS 711 7 FURTHER READING 714 8 CONCLUSIONS - OTHER
PROBLEMS 719 REFERENCES 720 XLI CHAPTER 27 SIMULATION OF POLYMERS USING
REALISTIC POTENTIALS 725 BY J.-P. RYCKAERT 1 INTRODUCTION 729 2
POLYETHYLENE (PE) AND POLYPROPYLENE (PP) 730 3 MODELLING HYDROCARBONS
732 3.1 FULLY ATOMIC MODELS 733 3.2 UNITED ATOMS MODELS 734 3.3 FLORY
POTENTIAL 735 3.4 SINGLE CHAIN MODELS WITH EXCLUDED VOLUME FORCES 736 4
RECENT RESULTS ON THE SINGLE CHAIN ROUTE TO STUDY PE AND PP MELTS 737
4.1 PE AND PP RESULTS AT 6 POINT ACCORDING TO SINGLE CHAIN MODELS
NEGLECTING NON LOCAL INTERACTIONS 738 4.2 PE RESULTS ACCORDING TO SINGLE
CHAIN MODEL WITH NON LOCAL INTERACTIONS 738 4.3 PP RESULTS ACCORDING TO
SINGLE CHAIN MODEL WITH NON LOCAL INTERACTIONS 740 5 RECENT RESULTS ON
THE MANY CHAINS ROUTE TO STUDY PE 742 5.1 MD SIMULATION OF C44H90 MELTS
742 5.2 ROTATOR PHASES OF PARAFFINS C19H40 743 6 PERSPECTIVES 744 7
ACKNOWLEDGMENTS 745 REFERENCES 745 CHAPTER 28 MOLECULAR DYNAMICS
SIMULATION OF PROTEINS 747 BY MASSIMO MARCHI 1 INTRODUCTION 751 2 WHAT
IS A PROTEIN 752 3 INTERACTION POTENTIALS 754 3.1 BONDED INTERACTIONS
755 3.2 NON-BONDED INTERACTIONS 757 4 COVALENT TOPOLOGY AND POTENTIAL
PARAMETERS 759 5 WHAT TO SIMULATE AND HOW 759 6 HANDLING LONG RANGE
FORCES 762 7 SIMULATIONS IN OTHER ENSEMBLES 765 8 MOLECULAR DYNAMICS
SIMULATION OF THE TYPE I CRYSTAL OF BPTI 767 REFERENCES 774 CHAPTER 29
MOLECULAR SIMULATION METHODS FOR GENERATING ENSEMBLES OR TRAJECTORIES
CONSISTENT WITH EXPERIMENTAL DATA 777 BY W.F. VAN GUNSTEREN, A.P. NANZER
AND A.E. TORDA 1 INTRODUCTION 781 2 RELATIONS BETWEEN OBSERVABLES Q AND
ATOMIC DEGREES OF FREEDOM OR FORCE FIELD PARAMETERS Q 782 XLII 3
TECHNIQUES TO COUPLE Q TO Q O IN A MOLECULAR SIMULATION 784 3.1
CONSTRAINT METHODS 785 3.2 PENALTY FUNCTION METHODS 785 3.3 EXTENDED
SYSTEM METHODS 786 3.4 WEAK-COUPLING METHODS 786 3.5 STOCHASTIC METHODS
787 4 CONCLUSIONS 787 REFERENCES 788 PART VI MICROSCOPIC APPROACH TO
DYNAMICAL AND NONEQUILIBRIUM PHENOMENA CHAPTER 30 THE CHARACTER OF THE
NONEQUILIBRIUM STEADY STATE: BEAUTIFUL FORMALISM MEETS UGLY REALITY 791
BY BRAD LEE HOLIAN 1 INTRODUCTION 795 2 RESPONSE THEORY 805 3 FREE
ENERGY AT THE NONEQUILIBRIUM STEADY STATE 812 4 CONCLUSIONS 821
REFERENCES 822 CHAPTER 31 SIMPLE AND COMPLEX FLUIDS UNDER SHEAR 823 BY
S. HESS, M. KROGER, W. LOOSE, C. PEREIRA BORGMEYER, R. SCHRAMEK, H.
VOIGT, AND T. WEIDER 1 INTRODUCTION 827 2 FLUIDS OF SPHERICAL PARTICLES
827 2.1 MOLECULAR DYNAMICS 827 2.2 PLANE COUETTE FLOW 829 2.3 VISCOSITY
AND OTHER RHEOLOGICAL PROPERTIES 830 2.4 STRUCTURAL CHANGES IN THE
VARIOUS FLOW REGIMES 830 2.5 COLLOIDAL DISPERSIONS 832 2.6 MIXTURES
834 3 COMPLEX FLUIDS 835 3.1 POLYMER MELTS 835 3.2 NEMATIC LIQUID
CRYSTALS 837 3.3 FERRO-FLUIDS AND MAGNETO-RHEOLOGICAL FLUIDS 839
REFERENCES 840 XLIII CHAPTER 32 SCHEMATIC MODELLING OF SUPERIONIC
CONDUCTION 843 BY J. MARRO 1 INTRODUCTION 847 2 PHASE TRANSITIONS 849 3
CORRELATIONS 854 REFERENCES 857 CHAPTER 33 SEARCH FOR A CHEAP MOLECULAR
DYNAMICS 859 BY BERNI ALDER 1 INTRODUCTION 863 2 NAVIER-STOKES 863 3
LATTICE BOLTZMANN 864 4 MOLECULAR DYNAMICS 865 5 LATTICE GAS 865 6 BIRD
METHOD 866 7 HYBRID SCHEME OR ADAPTIVE ALGORITHM 867 8 CONSISTENT
BOLTZMANN AND ENSKOG EXTENSION 869 9 CONCLUSIONS 869 REFERENCES 869
CHAPTER 34 ROUND-TABLE DISCUSSIONS ON LARGE-SCALE COMPUTATIONS BY NON-
EQUILIBRIUM MOLECULAR DYNAMICS: HOW FAR WE CAN GO? 871 BY MICHEL
MARESCHAL PART VII MISCELLANEOUS TOPICS: ASPECTS OF COMPUTATIONAL
IMPLEMENTATION, HISTORICAL RECOLLECTIONS, ETC... CHAPTER 35
PARALLELIZATION OF COMPUTATIONAL PHYSICS PROBLEMS * 887 BY DIETER W.
HEERMANN 1 INTRODUCTION 891 2 CONCEPTS TO EXPLOIT PARALLELISM 892 3 POOR
MANS PARALLELIZATION 892 3.1 DATA PARALLEL ALGORITHMS 893 3.2
ALGORITHMIC PARALLELISM 895 3.3 DOMAIN DECOMPOSITION 897 XLIV 4 MACHINE
CONSIDERATIONS 5 LANGUAGE CONSIDERATIONS 899 6 A NEW ALGORITHM FOR THE
SIMULATION OF LARGE LATTICE SYSTEMS 900 7 A CASE STUDY 902 7.1 THE
HYBRID MONTE CARLO METHOD 902 7.2 PARALLELIZATION OF THE POLYMER SYSTEM
904 REFERENCES 906 CHAPTER 36 ON SOME ADDITIONAL RECOLLECTIONS, AND THE
ABSENCE THEREOF, ABOUT THE EARLY HISTORY OF COMPUTER SIMULATIONS IN
STATISTICAL MECHANICS 907 BY W. W. WOOD CHAPTER 37 BIOLOGICALLY
MOTIVATED MONTE CARLO: IMMUNOLOGY AND AGEING 913 BY DIETRICH STAUFFER 1
INTRODUCTION 917 2 CONCEPTS AND MODELS FOR AGEING 918 3 TECHNIQUES FOR
AGEING 919 4 AGEING RESULTS 920 5 IMMUNOLOGY 921 REFERENCES 924 PART
VIII SEMINARS SEMINAR 1 WIGNER APPROACH IN QUANTUM STATISTICAL MECHANICS
AND QUANTUM GENERALIZATION MOLECULAR DYNAMICS METHOD 927 BY V.S. FILINOV
SEMINAR 2 COMPLEX - VALUED PATH INTEGRALS MONTE CARLO SIMULATION OF
QUANTUM ELECTRONS IN DISORDERED SYSTEM OF SCATTERERS 931 BY V.S. FILINOV
SEMINAR 3 SYMPLECTIC ALGORITHMS FOR THE SIMULATION OF HAMILTONIAN
DYNAMIC 935 BY LAPO CASETTI XLV SEMINAR 4 ON THE ADSORPTION PROCESS IN
POLYMER BRUSHES: A MONTE CARLO STUDY 939 BY A. KOPF, J. BASCHNAGEL, J.
WITTMER AND K. BINDER SEMINAR 5 CLUSTER APPROACH AND MONTE CARLO
EFFICIENT DYNAMICS IN FRUSTRATED AND DISORDERED SPIN SYSTEMS 943 BY
MARIO NICODEMI SEMINAR 6 ORDERED AND CHAOTIC DYNAMICS IN THE SIMULATION
OF REAL SYSTEMS 947 BY ALEXANDER TENENBAUM SEMINAR 7 DO CONFORMAL
CRYSTALS EXIST IN UNIFORM FIELDS? 951 BY K.W. WOJCIECHOWSKI, J. KLOS AND
A.C. BRARIKA SEMINAR 8 RELAXATION TIMES IN AN ANHARMONIC CRYSTAL WITH
DILUTED IMPURITIES 955 BY ROBERTO LIVI
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| genre | (DE-588)1071861417 Konferenzschrift 1995 Como gnd-content |
| genre_facet | Konferenzschrift 1995 Como |
| id | DE-604.BV011233424 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:06:15Z |
| institution | BVB |
| institution_GND | (DE-588)5187707-7 |
| isbn | 8877940786 |
| language | English Italian |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007538404 |
| oclc_num | 231696662 |
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| physical | XLV, 957 S. Ill., graph. Darst. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
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| publisher | Ed. Compositori |
| record_format | marc |
| series | Società Italiana di Fisica: Atti di conferenze |
| series2 | Società Italiana di Fisica: Atti di conferenze |
| spelling | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Italian Physical Society. Ed. by K. Binder ... Monte Carlo e dinamica molecolare di sistemi di materia condensata Bologna - Italy Ed. Compositori 1996 XLV, 957 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Società Italiana di Fisica: Atti di conferenze 49 Paralleltitel: Monte Carlo e dinamica molecolare di sistemi di materia condensata Kondensierte Materie (DE-588)4132810-3 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 gnd rswk-swf Monte-Carlo-Simulation (DE-588)4240945-7 gnd rswk-swf Statistische Mechanik (DE-588)4056999-8 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1995 Como gnd-content Kondensierte Materie (DE-588)4132810-3 s Statistische Mechanik (DE-588)4056999-8 s Monte-Carlo-Simulation (DE-588)4240945-7 s DE-604 Molekulardynamik (DE-588)4170370-4 s Binder, Kurt Sonstige oth Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry 1995 Como Sonstige (DE-588)5187707-7 oth Società Italiana di Fisica: Atti di conferenze 49 (DE-604)BV001898093 49 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007538404&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 Società Italiana di Fisica: Atti di conferenze Kondensierte Materie (DE-588)4132810-3 gnd Molekulardynamik (DE-588)4170370-4 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Statistische Mechanik (DE-588)4056999-8 gnd |
| subject_GND | (DE-588)4132810-3 (DE-588)4170370-4 (DE-588)4240945-7 (DE-588)4056999-8 (DE-588)1071861417 |
| title | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 |
| title_alt | Monte Carlo e dinamica molecolare di sistemi di materia condensata |
| title_auth | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 |
| title_exact_search | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 |
| title_full | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Italian Physical Society. Ed. by K. Binder ... |
| title_fullStr | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Italian Physical Society. Ed. by K. Binder ... |
| title_full_unstemmed | Monte Carlo and molecular dynamics of condensed matter systems Como, 3 - 28 July 1995 Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Italian Physical Society. Ed. by K. Binder ... |
| title_short | Monte Carlo and molecular dynamics of condensed matter systems |
| title_sort | monte carlo and molecular dynamics of condensed matter systems como 3 28 july 1995 |
| title_sub | Como, 3 - 28 July 1995 |
| topic | Kondensierte Materie (DE-588)4132810-3 gnd Molekulardynamik (DE-588)4170370-4 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Statistische Mechanik (DE-588)4056999-8 gnd |
| topic_facet | Kondensierte Materie Molekulardynamik Monte-Carlo-Simulation Statistische Mechanik Konferenzschrift 1995 Como |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007538404&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001898093 |
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