Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997
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| _version_ | 1804128536000200704 |
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| adam_text | CLASSICAL AND QUANTUM DYNAMICS IN CONDENSED PHASE SIMULATIONS
EUROCONFERENCE ON TECHNICAL ADVANCES IN PARTICIE-BASED COMPUTATIONAL
MATERIAL SCIENCES . COORDINATOR: M. MARESCHAL LERICI, VILLA MARIGOLA 7
JULY-18 JULY 1997 EDITORS BRUCE J. BERNE COLUMBIA UNIV. USA GIOVANNI
CICCOTTI UNIV. LA SAPIENZA ITALY DAVID F. COKER BOSTON UNIV. USA YFE
WORLD SCIENTIFIC WB SINQAPORE* NEWJERSEY LONDON» SINGAPORE* NEW JERSEY
LONDON »HONGKONG CONTENTS PREFACE V ACKNOWLEDGEMENTS IX ORGANIZERS XIII
LECTURERS XV STUDENTS XXI VISITORS XXVII CONTENTS XXXI PART I A STORY OF
RARE EVENTS : FROM BARRIERS TO ELECTRONS TO UNKNOWN PATHWAYS CHAPTER 1
BARRIER CROSSINGS: CLASSICAL THEORY OF RARE BUT IMPORTANT EVENTS 3 BY
DAVID CHANDLER 1 - INTRODUCTION 7 2 - CYCLOHEXANE ISOMERIZATION 8 3 HIGH
BARRIERS, RARE EVENTS 9 4 - REACTION COORDINATE, Q(T) 12 5 * RATE
CONSTANTS AND TIME CORRELATION FUNCTIONS 13 6 - REACTIVE FLUX
CORRELATION FUNCTION 14 7 * CHOOSING THE TRANSITION STATE 16 8 *
LINDEMANN-HINSHELWOOD AND KRAMERS REGIMES 17 9 * CYCLOHEXANE REACTIVE
FLUX 18 10 * SUMMARY 21 CHAPTER 2 ELECTRON TRANSFER IN WATER AND OTHER
POLAR ENVIRONMENTS, HOW IT HAP- PENS 25 BY DAVID CHANDLER 1 MARCUS
SCENARIO 29 2 - PROM THE PERSPECTIVE OF THE ELECTRON 31 3 - PROM THE
PERSPECTIVE OF THE SOLVENT NUCLEI 33 4 * TEST OF THE GAUSSIAN
APPROXIMATION 37 5 - ELECTRON TRANSFER RATE CONSTANT 40 6 -
REORGANIZATION ENERGY AND THE NORMAL AND INVERTED REGIMES 42 7 - QUANTUM
MECHANICAL ELECTRON TRANSFER RATE CONSTANT 43 8 - SURFACE HOPPING MODEL
AND EXPONENTIAL DECAY 46 9 - SUMMARY 48 CHAPTER 3 FINDING TRANSITION
PATHWAYS: THROWING ROPES OVER ROUGH MOUNTAIN PASSES, IN THE DARK 51 BY
DAVID CHANDLER 1 - LOCATING TRANSITION STATES 55 2 * DIRECTED PATHS OR
CHAINS OF STATES 57 3 * TRANSITION PROBABILITIES 59 XXX111 4 *
ILLUSTRATIVE EXAMPLES 61 5 * SUMMARY 65 PART II THE ART OF SIMULATION
CHAPTER 4 MONTE CARLO SIMULATIONS 69 BY DAAN FRENKEL 1 * INTRODUCTION
73 1.1 WHO SHOULD READ THIS? 73 1.2 MONTE CARLO SIMULATIONS - WHY? 73 2
- THE METROPOLIS METHOD 73 3 - TRIAL MOVES 75 3.1 UNPHYSICAV MOVES 76
3.2 COMPOSITE MOVES 76 4 * CLUSTER MOVES 80 4.1 GENERAL CLUSTER MOVES 82
5 - OTHER ENSEMBLES 82 5.1 ISOBARIC-ISOTHERMAL ENSEMBLE 83 5.2 GRAND
CANONICAL ENSEMBLE 85 5.3 GIBBS ENSEMBLE 87 6 * TRACING COEXISTENCE
CURVES 88 7 * VIRTUAL MOVES 90 7.1 PARTICLE INSERTION METHOD 90 7.2
RECURSIVE SAMPLING 91 7.3 EXACT ENUMERATION 93 XXXIV CHAPTER 5 || MONTE
CARLO: CHANGING THE RULES FOR FUN AND PROFIT 97 BY JOHN VALLEAU 1 *
INTRODUCTION 101 2 * THERMODYNAMIC INTEGRATION 104 3 * HISTOGRAM
REWEIGHTING METHODS 105 4 UMBRELLA SAMPLING METHODS 109 4.1 INTRODUCTORY
109 4.2 THERMODYNAMIC SCALING 111 4.2.1 ONE-DIMENSIONAL THERMODYNAMIC
SCALING 115 4.2.2 TWO DIMENSIONAL SCALING: AN EXAMPLE 119 4.3
MICROSCOPIC BARRIERS 124 5 CONCLUSION 125 CHAPTER 6 MOLECULAR DYNAMICS
METHODS FOR THE ENHANCED SAMPLING OF PHASE SPACEL27 BY BRUCE J. BERNE 1
INTRODUCTION 131 2 * METHODS FOR DEALING WITH THE MULTIPLE TIME SCALE
PROBLEM IN MOLEC- ULAR DYNAMICS AND PATH INTEGRALS 131 2.1 BACKGROUND
132 2.2 INTEGRATORS GENERATED FROM FACTORIZING THE CLASSICAL PROPAGATOR
133 2.3 REFERENCE SYSTEM PROPAGATOR ALGORITHMS 135 2.3.1 LONG AND SHORT
RAENGE FORCES 135 2.3.2 FAST AND SLOW PROCESSES 136 2.3.3 COMBINING FORCE
SUBDIVISION AND DYNAMIC SUBDIVISION 138 2.4 THE PATH-INTEGRAL
REPRESENTATION OF QUANTUM SYSTEMS 138 3 - NEW MONTE CARLO METHODS 140
3.1 HYBRID MONTE CARLO 141 3.2 JUMP WALKING 142 3.3 SMART WALKING 144
3.4 GENERALIZED ERGODIC MEASURES 14 5 XXXV 4 - APPLICATIONS OF MD BASED
MONTE CARLO SCHEMES 146 4.1 ONE DIMENSIONAL RANDOM POTENTIAL SURFACE 146
4.2 APPLICATION TO TWO PROTEIN SYSTEMS 150 5 SUMMARY 154 CHAPTER 7
CONSTRAINED AND NONEQUILIBRIUM MOLECULAR DYNAMICS 157 BY GIOVANNI
CICCOTTI AND MAURO FERRARIO 1 * INTRODUCTION 161 2 * MOLECULAR DYNAMICS
WITH CONSTRAINTS 161 2.1 THE MECHANICAL SYSTEM WITH CONSTRAINTS 162 2.2
SHAKE OPTIMIZATION PROCEDURE AND THE NUMERICAL ALGORITHM CALLED SHAKE
165 2.2.1 OPTIMIZATION 165 2.2.2 THE NUMERICAL ALGORITHM SHAKE 165 2.3
THE STATISTICAL ENSEMBLE 166 3 - RARE EVENTS VIA BLUE MOON ENSEMBLE 169
3.1 COMPUTING REVERSIBLE WORK BY BLUE MOON ENSEMBLE 170 3.2 COMPUTE TIME
CORRELATION FUNCTIONS BY BLUE MOON ENSEMBLE 173 4 * NON EQUILIBRIUM
MOLECULAR DYNAMICS 174 5 CONCLUDING REMARKS 176 CHAPTER 8 FROM EYRING TO
KRAMERS: COMPUTATION OF DIFFUSIVE BARRIER CROSSING RATES 179 BY MARIA J.
RUIZ-MONTERO 1 - INTRODUCTION 183 2 - TRANSITION RATE 183 3 *
STATISTICAL ACCURACY 185 4 * SQUARE BARRIER 186 XXXVI 5 * GENERAL CASE
189 CHAPTER 9 MONTE CARLO METHODS FOR SAMPLING OF RARE EVENT STATES 195
BY WOLFHARD JANKE 1 * INTRODUCTION 199 2 * SYSTEMS WITH RARE EVENT
STATES 199 3 * MULTICANONICAL REWEIGHTING 201 3.1 ENHANCING RARE EVENTS
201 3.2 AVOIDING RARE EVENTS 203 4 * MULTICANONICAL MULTIGRID ALGORITHM
204 4.1 MULTIGRID TECHNIQUES 204 4.2 MULTICANONICAL MULTIGRID UPDATES
204 4.3 RESULTS 205 5 * MULTIBONDIC ALGORITHM 205 5.1 RANDOM CLUSTER
REPRESENTATION 206 5.2 MULTIBONDIC REWEIGHTING 206 5.3 RESULTS 207 6
CONCLUSIONS 208 CHAPTER 10 TRANSITION-STATE THEORY INVESTIGATIONS OF
SMALL MOLECULE DIFFUSION IN GLASSY POLYMERS 211 BY DOROS N. THEODOROU 1
* INTRODUCTION 215 2 * DIFFUSION AS A SEQUENCE OF ELEMENTARY JUMPS 219 3
* MOLECULAR MODELING OF AMORPHOUS POLYMER GLASSES 221 XXXV11 4 * TST IN
POLYMER MATRICES UNDERGOING ISOTROPIC ELASTIC MOTION: THE GUSEV-SUTER
APPROACH 224 4.1 THE ELASTICALLY MOVING MATRIX ASSUMPTION 224 4.2 STATES
AND DIVIDING SURFACES 225 4.3 CALCULATION OF THE DIFFUSIVITY 227 5 *
MULTIDIMENSIONAL TST APPROACH TO GAS DIFFUSION IN GLASSY POLYNIERS 227
5.1 STATES, MACROSTATES AND REACTION PATHS 227 5.2 CALCULATION OF
INTERSTATE TRANSITION RATE CONSTANTS 236 5.3 COARSE-GRAINING TO THE
MACROSTATE LEVEL 241 5.4 GENERATION OF A NETWORK OF MACROSTATES AND
ESTIMATION OF THE DIFFUSIVITY . 242 6 * CONCLUSIONS AND OUTLOOK 243 A
MULTIDIMENSIONAL TST IN GENERALIZED COORDINATES 246 CHAPTER 11 SOME
APPLICATIONS OF THE CONFIGURATIONAL-BIAS MONTE CARLO TECHNIQUE 251 BY
BEREND SMIT 1 * INTRODUCTION 255 2 * PHASE EQUILIBRIA OF N-ALKANES 256 3
* ADSORPTION AND DIFFUSION OF ALKANES IN ZEOLITES 258 4 * BEYOND CHAIN
MOLECULES 262 4.1 MIXTURES OF COLLOIDS AND POLYNIERS 262 4.2 PARALLEL
MONTE CARLO SIMULATIONS 264 5 * CONCLUDING REMARKS 264 CHAPTER 12
ELIMINATION OF FAST VARIABLES VIA FICTITIOUS LATTICE PARTICLE DYNAMICS
267 BY SAURO SUCCI, GINO BELLA, HUDONG CHEN, CHRIS TEIXEIRA, AND KIM
MOLVIG 1 INTRODUCTION 271 2 * BASICS OF DIGITAL PHYSICS 272 XXXVIII 3
LINEARIZED COLLISION OPERATOR 274 4 * OUTLINE OF THE BASIC HYDRODYNAMICS
DERIVATIONS 275 5 * REACTING FLOWS 278 6 * DISCUSSION 280 CHAPTER 13
DENSITY FUNCTIONAL TECHNIQUES FOR SIMULATION OF CHEMICAL REACTIONS 285
BY MICHIEL SPRIK 1 * INTRODUCTION 289 2 THE KOHN-SHAM
EXCHANGE-CORRELATION FUNCTIONAL 290 2.1 HOHENBERG-KOHN THEOREM 290 2.2
KOHN-SHAM EQUATIONS 292 3 * SEPARATION OF EXCHANGE AND CORRELATION 293 4
* THE LOCAL DENSITY APPROXIMATION 294 5 * GENERALIZED GRADIENT
APPROXIMATION 295 5.1 THE EXCHANGE CORRELATION HOLE 295 5.2
NON-EMPIRICAL GGA S 297 5.3 DYNAMICAL AND NON-DYNAMICAL CORRELATION 298
5.4 GGA S WITH ADJUSTABLE PARAMETERS 300 6 - OPTIMIZED EFFECTIVE
POTENTIAL 301 7 * IMPLICATIONS OF EXACT EXCHANGE 303 7.1 SELFINTERACTION
AND ELECTRONIC STABILITY 303 7.2 EXACT EXCHANGE IN ATOMS AND SOLIDS 304
8 - HYBRID METHODS 305 CHAPTER 14 PATH INTEGRAL MOLECULAR DYNAMICS: A
COMPUTATIONAL APPROACH TO QUAN- TUM STATISTICAL MECHANICS 311 BY MARK E.
TUCKERMAN AND ADAM HUGHES XXXIX 1 INTRODUCTION 315 2 THE DENSITY MATRIX
AND QUANTUM STATISTICAL MECHANICS 316 3 - PATH INTEGRALS IN THE
CANONICAL ENSEMBLE 319 3.1 DERIVATION OF THE PATH INTEGRAL 319 3.2 THE
PATH INTEGRAL AS A FUNCTIONAL INTEGRAL 321 4 EXPECTATION VALUES AND
THERMODYNAMIC PROPERTIES DERIVED FROM PATH INTEGRALS 322 5 * MOLECULAR
DYNAMICS METHODS APPLIED TO PATH INTEGRALS 326 5.1 VARIABLE
TRANSFORMATIONS 326 5.2 DIAGONALIZING THE HARMONIC COUPLING 32 8 5.3
ENSURING ERGODICITY WITH THERMOSTATTED EQUATIONS OF MOTION 331 5.4 THE
EQUATIONS OF MOTION FOR PATH INTEGRAL MOLECULAR DYNAMICS 333 5.5
INTEGRATION METHODOLOGY 335 5.6 MANY-PARTICLE GENERALIZATION 336 5.7 A
CONVERGENCE TEST 337 6 * PATH INTEGRAL CALCULATIONS IN THE NPT ENSEMBLE
338 6.1 EQUATIONS OF MOTION: PRIMITIVE FORM 340 6.2 EQUATIONS OF MOTION:
REDUCED FORM 343 7 - APPLICATIONS 344 7.1 CHARGED WATER COMPLEXES AND
AQUEOUS PROTON TRANSFER 344 7.2 HYDROGEN CHLORIDE TRIHYDRATE CRYSTAL 348
7.3 FLUID AND SOLID PARA-HYDROGEN 349 8 * CONCLUSION 353 A DERIVATION OF
THE PATH INTEGRAL VIRIAL THEOREM 354 CHAPTER 15 PROTON TRANSFER IN ICE
359 BY DOMINIK MARX 1 * PROTON TRANSFER AND PHASE TRANSITIONS IN ICE 363
2 -AB INITIO PATH INTEGRALS 367 2.1 BASIC IDEAS 368 2.2 ERGODICITY,
ADIABATICITY, AND EFFICIENCY 371 2.3 DETAILS OF THE ICE SIMULATIONS 373
XL 3 - SQUEEZING ICE UP TO DISSOCIATION 374 3.1 CHANGING STRUCTURE WITH
PRESSURE 374 3.2 WHERE ARE THE PROTONS? 376 3.3 FREE ENERGY PROFILES 378
4 * CONCLUDING REMARKS 379 CHAPTER 16 NUDGED ELASTIC BAND METHOD FOR
FINDING MINIMUM ENERGY PATHS OFTRAN- SITIONS 385 BY HANNES JOENSSON, GREG
MILLS, AND KARSTEN W. JACOHSEN 1 INTRODUCTION 389 2 - CHAIN-OF-STATES
METHODS 391 3 - THE NEB METHOD 394 4 IMPLEMENTATION OF THE NEB METHOD
396 5 * APPLICATION TO AN ADATOM HOP ON A SURFACE 397 6 WHAT HAPPENS IF
THE SPRINGS ARE SKIPPED? 399 7 - AN OBJECT FUNCTION FOR NEB 400 8 *
SUMMARY 402 A THE TWO-DIMENSIONAL TEST PROBLEMS 403 A.L MODEL I: LEPS
POTENTIAL 403 A.2 MODEL II: LEPS + HARMONIE OSCILLATOR POTENTIAL 403
CHAPTER 17 RAW QUANTUM TRANSITION STATE THEORY 405 BY GREG MILLS, GREG
K. SCHENTER, DMITRII E. MAKAROV, AND HANNES JOENSSON 1 * INTRODUCTION 409
2 * FEYNMAN PATH INTEGRALS 410 XLI 3 * HOW SHOULD A QUANTUM TRANSITION
STATE BE DEFINED? 410 4 * THE ACTION SURFACE AND THE MINIMUM ACTION PATH
411 5 - THE CONICAL DIVIDING SURFACE OF RAW-QTST 416 6 - THE PREFACTOR
FOR RAW-QTST 418 7 - APPLICATION OF RAW-QTST TO A TEST PROBLEM 419
CHAPTER 18 DYNAMICS OF PEPTIDE FOLDING 423 BY RON EIBER, DEBASISA
MOHANTY, AND CARLOS SIMMERLING 1 * INTRODUCTION 427 2 * KINETICS OF
PROTEIN FOLDING 427 2.1 THE TWO STEPS OF PROTEIN FOLDING 427 2.2 AN
IDEALLY EFFICIENT FOLDER 428 2.3 DIFFICULTIES IN THE DESIGN OF FAST
FOLDERS 430 3 - FOLDING OF PEPTIDES 431 3.1 SEARCHING FOR PEPTIDES WITH
A SIGNIFICANT TENDENCY TO FORM A STRUCTURE: METHODOLOGY 431 3.2 A
SUMMARY OF THE FEATURES OF LES (LOCALLY ENHANCED SAMPLING) 432 3.2.1 A
QUALITATIVE DISCUSSION 432 3.2.2 A DISCUSSION WITH FORMULAS 434 3.3
DETERMINATION OF PEPTIDE STRUCTURE 436 3.3.1 CA 4 C 436 3.3.2 CHDLFC 437
3.4 SYPFDV AND VARIANTS 438 4 * FINAL REMARKS 443 CHAPTER 19 THEORETICAL
STUDIES OF ACTIVATED PROCESSES IN BIOLOGICAL ION CHANNELS 445 BY BENOIT
ROUX AND SERGE CROUZY 1 - INTRODUCTION 449 XLII 2 * THEORETICAL
FORMULATION 449 2.1 POTENTIAL OF MEAN FORCE TECHNIQUE 451 2.2 ACTIVATED
TRAJECTORY TECHNIQUE 452 2.3 HIGH FRICTION LIMIT 453 3 * APPLICATIONS TO
BIOLOGICAL SYSTEMS 454 3.1 ION MOUVEMENT IN THE GA CHANNEL 455 3.2
GATING TRANSITION IN A DIOXOLANE-LINKED GA CHANNEL 457 3.3 EXTENSION TO
QUANTUM SYSTEMS: CENTROID RATE THEORY 460 4 * CONCLUSIONS 460 CHAPTER 20
ION CHANNELS: A CHALLENGE FOR COMPUTER SIMULATIONS 463 BY MICHEAL L.
KLEIN, QINGFENG ZHONG, AND THOMAS HUSSLEIN 1 * INTRODUCTION 467 2 *
BASIC PROPERTIES OF ION CHANNELS 467 2.1 EXAMPLES OF ION CHANNELS 468
2.2 STRUCTURES OF ION CHANNELS 468 2.3 FUNCTION OF ION CHANNELS 469 2.4
PECULIARITIES OF PROTON CHANNELS 470 2.5 ATOMISTIC MODEIS OF ION
CHANNELS 470 3 * SIMULATION STUDIES OF ION CHANNELS 471 3.1 MOLEEULAR
DYNAMICS 471 3.2 BUILDING BLOCKS OF A MODEL ION CHANNEL 472 3.2.1 WATER
472 3.2.2 LIPIDS 472 3.2.3 CHANNEL PROTEINS 474 3.2.4 PROTONS 478 3.2.5
MEMBRANE-BOUND ION CHANNELS 480 4 CONCLUSIONS 483 PART III XLIII QUANTUM
DYNAMICS CHAPTER 21 MIXED QUANTUM-CLASSICAL DYNAMICS: MEAN-FIELD AND
SURFACE-HOPPING 489 BY JOHN C. TULLY 1 - INTRODUCTION 493 2 EHRENFEST
(MEAN-FIELD) APPROACH 494 3 EXAMPLE: ENERGY TRANSFER AT METAL SURFACES
500 4 * SURFACE-HOPPING 503 5 EXAMPLE: PROTON TRANSFER IN SOLUTION 509
CHAPTER 22 NON-ADIABATIC QUANTUM DYNAMICS SIMULATION USING CLASSICAL
BATHS 515 BY PETER J. ROSSKY 1 - INTRODUCTION 519 2 * MIXED
QUANTUM-CLASSICAL DYNAMICAL EVOLUTION 520 3 * QUANTUM DECOHERENCE AND
NON-ADIABATIC DYNAMICS 523 3.1 DETERMINATION OF THE DECOHERENCE TIME 527
3.2 IMPLEMENTATION IN NON-ADIABATIC SIMULATION AND APPLICATION TO THE
HY- DRATED ELECTRON 532 4 * CONCLUSIONS 535 XLIV CHAPTER 23 THERMAL
AVERAGE TIME CORRELATION FUNCTIONS FROM NON-ADIABATIC MD: APPLICATION TO
RATE CONSTANTS FOR CONDENSED PHASE NON-ADIABATIC REAC- TIONS 539 BY
DAVID F. COKER, HSIAO S. MEI, AND JEAN-PAUL RYCKAERT 1 INTRODUCTION 543
2 - THEORY 544 2.1 SEMICLASSICAL EVOLUTION OF WAVEFUNCTIONS 544 2.2
THERMALLY AVERAGED TIME CORRELATION FUNCTIONS FOR MIXED
QUANTUM-CLASSICAL SYSTEMS 550 3 * GENERAL IMPLEMENTATION 558 3.1
INITIALIZATION 558 3.2 SURFACE HOPPING METHODS TO GENERATE TRAJECTORIES
DISTRIBUTED ACCORDING TO T ML (R (S))| 2 . 559 4 * ELECTRONICALLY
NONADIABATIC BARRIER CROSSING RATES 564 4.1 THE NONADIABATIC REACTIVE
FLUX CORRELATION FUNCTION 56 4 4.2 INITIAL AMPLITUDE SAMPLING IN THE
TRANSITION STATE / NONADIABATIC COUPLING REGION 566 5 - MODEL
APPLICATION 569 5.1 MODEL SYSTEM - BATH PROBLEM AND TRANSITION STATE
THEORY RESULTS 570 5.2 GENERAL BEHAVIOR OF NONADIABATIC REACTIVE FLUX
CORRELATION FUNCTIONS, COM- PARISON WITH DIRECT CALCULATIONS 573 5.3
EFFECTS OF SOLVENT FRICTION ON NONADIABATIC TRANSMISSION COEFFICIENT,
COM- PARISON WITH ADIABATIC RESULTS AND APPROXIMATE THEORY 577 6 *
CONCLUSIONS 580 CHAPTER 24 CHEMICAL RATE LAWS AND RATE CONSTANTS 583 BY
RAYMOND KAPRAL, STYLIANI CONSTA, AND LIAM MCWHIRTER 1 * INTRODUCTION 587
XLV 2 * DERIVATION OF CHEMICAL RATE LAWS 587 2.1 PHENOMENOLOGICAL
DESCRIPTION 587 2.2 NONEQUILIBRIUM INITIAL ENSEMBLE 589 2.3 RATE LAW
DERIVATION 590 2.4 STRUCTURE OF THE RATE KERNEL 591 3 * CLASSICAL
SYSTEMS 593 3.1 DIFFUSIVE BARRIER CROSSSING: PROJECTED VERSUS ORDINARY
DYNAMICS 596 3.2 ION SOLVATION DYNAMICS IN CLUSTERS 59 9 4 * MIXED
QUANTUM-CLASSICAL SYSTEMS: ADIABATIC DYNAMICS 602 4.1 PROTON TRANSFER IN
MOLECULAR CLUSTERS 605 5 * MIXED QUANTUM-CLASSICAL SYSTEMS: NONADIABATIC
DYNAMICS 609 5.1 NONADIABATIC PROTON TRANSFER 612 6 * CONCLUSIONS 614
CHAPTER 25 THE SEMICLASSICAL INITIAL VALUE REPRESENTATION FOR INCLUDING
QUANTUM EFFECTS IN MOLECULAR DYNAMICS SIMULATIONS 617 BY WILLIAM H.
MILLER 1 * INTRODUCTION 621 2 * THE SEMICLASSICAL INITIAL VALUE
REPRESENTATION 622 3 * ELECTRONICALLY NONADIABATIC PROCESSES 624 4 -
CONCLUDING REMARKS 626 CHAPTER 26 TUNNELING IN THE CONDENSED PHASE:
BARRIER CROSSING ARID DYNANIICAL CON- TROL 629 BY NANCY MAKRI 1 *
INTRODUCTION 633 2 - METHODOLOGY 634 XLVI 3 - TUNNELING EFFECTS IN
BARRIER CROSSING 636 4 * CONTROL OF DISSIPATIVE TUNNELING 640 5 *
CONCLUSIONS AND OUTLOOK 644 CHAPTER 27 FEYNMAN PATH CENTROID METHODS FOR
CONDENSED PHASE QUANTUM DYNAM- ICS 647 BY GREGORY A. VOTH 1 -
INTRODUCTION 651 2 * THE CENTROID MOLECULAR DYNAMICS METHOD 652 2.1
THEORY 652 2.2 ALGORITHMS FOR CMD 653 2.2.1 MD-BASED METHODS 654 2.2.2
ADIABATIC CMD 656 2.2.3 PATH INTEGRAL MONTE CARLO APPROACHES 657 2.2.4
HYPER-PARALLEL IMPLEMENTATION 657 3 - REPRESENTATIVE APPLICATIONS OF CMD
660 3.1 SELF-DIFFUSION IN LIQUID HYDROGEN 660 3.2 QUANTUM WATER
SIMULATIONS 660 4 * A NEW PERSPECTIVE ON CENTROID DYNAMICS 660 4.1
CENTROID DYNAMICS JUSTIFIED 660 4.2 EXACT FORMALISM FOR CENTROID
DYNAMICS 664 4.3 APPROXIMATE URNE EVOLUTION AND THE CENTROID MOLECULAR
DYNAMICS METHOD 665 5 * CONCLUDING REMARKS 665 CHAPTER 28 QUANTUM
MOLECULAR DYNAMICS USING WIGNER REPRESENTATION 667 BY VLADIMIR S.
FILINOV, SARA BONELLA, YURI E. LOZOVIK, ALEX V. FILINOV, AND IGOR
ZACHAROV 1 INTRODUCTION 671 XLVII 2 * TIME DEPENDENT QUANTUM AVERAGES
672 2.1 WIGNER S FORMALISM 672 2.2 THE EVOLUTION EQUATION 673 2.3 THE
MEAN VALUE AS AN AVERAGE VALUE 67 5 2.3.1 DYNAMICS TRANSFER 676 2.3.2
THE STOCHASTIC PROCESS 677 2.3.3 THE ALGORITHM 681 3 QUANTUM STATISTICS:
TIME DEPENDENT CORRELATION FUNCTIONS 682 3.1 THE WRITING OF A
CORRELATION FUNCTION 682 3.2 W 686 3.3 THE AVERAGE VALUE 688 4 -
PROBLEMS 689 5 * CONCLUSIONS 690 A EVOLUTION EQUATION FOR W 691 CHAPTER
29 NONADIABATIC MOLECULAR DYNAMICS METHODS FOR DIFFUSION 697 BY DANIEL
LARIA, GIOVANNI CICCOTTI, DAVID F. COKER, RAYMOND KAPRAL, AND MAURO
FERRARIO 1 * INTRODUCTION 701 2 - SENIICLASSICAL DYNAMICS FOR MIXED
QUANTUM-CLASSICAL SYSTEMS 701 2.1 THE PECHUKAS FORCE 702 2.2 QUANTUM
MOLECULAR DYNAMICS ALGORITHM 703 3 * QUANTUM EXPRESSION FOR THE
DIFFUSION COEMCIENT 706 4 * MOLECULAR DYNAMICS IMPLEMENTATION 708 4.1
DIAGONALIZATION OF THE S EHR OE DING ER EQUATION 708 4.2 SAMPLING
PROCEDURE 710 5 AN ELECTRON IN A MOLTEN SALT 711 XLVIII CHAPTER 30
MODELLING PROTON TRANSFER IN SOLUTION USING NON-ADDITIVE VALENCE-BOND
FORCE FIELDS 721 BY RODOLPHE VUILLEUMIER AND DANIEL BORGIS 1 *
INTRODUCTION 725 2 * SIMPLE PICTURES FOR PROTON TRANSFER IN SOLUTION 726
2.1 RELEVANT VARIABLES 726 2.2 PROTON TRANSFER ALONG WEAK H BONDS 726
2.3 PROTON TRANSFER ALONG STRONG H BONDS 727 3 EVB DESCRIPTION OF PROTON
TRANSFER 729 3.1 TWO-STATE MODEL 729 3.2 EXTENDED EVB MODEL FOR PROTON
TRANSFER IN WATER 731 4 * MOLECULAR DYNAMICS AT FINITE TEMPERATURE 732
4.1 MOLECULAR DYNAMICS ALGORITHM 732 4.2 SIMULATED ANNEALING FOR THE H +
(H2 0) N CLUSTERS 734 4.3 PROTON TRANSFER IN H*, O^ AND H13 OJ 734 4.4
VIBRATIONAL SPECTROSCOPY OF THE H + (H2 0) N CLUSTERS 736 4.5 SIMULATION
OF AN EXCESS PROTON IN LIQUID WATER 737 5 * QUANTUM DYNAMICS 738 CHAPTER
31 THE QUANTUM DYNAMICS OF INTERFACIAL HYDROGEN IN METALS: AN INTRODUC-
TION 743 BY JIM D. DOLI, DONGSUP KIM, MARIA ELEFTHERIOU, BIN CHEN,
CHINSUNG BAE, AND DAVID L. FREEMAN 1 * INTRODUCTION 747 2 - BACKGROUND
747 3 * FORMAL DEVELOPMENTS 750 4 - APPLICATIONS 752 5 * CURRENT AND
FUTURE RESEARCH DIRECTIONS 756 XLIX CHAPTER 32 MODELING THE SOLVENT
EFFECT IN ELECTRONIC TRANSITIONS 759 BY PIERO PROCACCI AND MARC SOUAILLE
1 - INTRODUCTION 763 2 * SEMI-CLASSICAL CALCULATION OF MOLECULAR
ABSORPTION AND FLUORESCENCE SPECTRA 765 2.1 ABSORPTION 765 2.2
FLUORESCENCE 768 3 * PARAMETERIZATION OF THE BO SURFACES 770 3.1
ELECTRO-NEGATIVITY EQUALIZATION PRINCIPLE 770 3.2 FITTING THE BO
SURFACES IN POLYATOMIC MOLECULES 773 4 * AN APPLICATION: THE ABSORPTION
AND FLUORESCENCE SPECTRUM OF FORMALDE- HYDE 775 5 CONCLUSIONS AND
PERSPECTIVES 778 CHAPTER 33 MIGRATION OF HYDROGEN ON A SOLID SURFACE:
THE PHYSICS OF THE PROCESS AND THE METHODOLOGY 781 BY HORIA METIU 1 * A
PHYSICAL DESCRIPTION OF THE PROCESSES TO BE STUDIED 785 2 - THE
CORRELATION FUNCTION THEORY 786 2.1 THE EQUATIONS 786 2.2 THE PHYSICAL
INTERPRETATION OF THE CORRELATION FUNCTION 787 3 * THE PHYSICS OF ATOM
MIGRATION ON THE SURFACE 789 3.1 THE ATOM CAN BE ITS OWN HEAT BATH 789
3.2 MEAN FIELD THEORY, FLUCTUATIONS, AND DYNAMICS 793 3.3 WHY DO WE NEED
SIMPLER MODEIS? 794 3.4 HOW TO DEFINE RATE CONSTANTS WITHOUT INCLUDING
LATTICE DYNAMICS? 794 3.5 HOW LARGE ARE THE ERRORS OF THE SIMPLIFIED
MODEIS? 795 3.6 MULTIPLE JUMPS 796 3.7 QUANTUM SYSTEMS 799 1 CHAPTER 34
THE RATE OF PHOTON ABSORPTION 805 BY HORIA METIU 1 * INTRODUCTION 809 2
THE SYSTEM AND THE PROBLEM 809 2.1 AN ELECTRON IN SODALITE 809 2.2 THE
TIME-DEPENDENT METHOD FOR CALCULATING THE ABSORPTION SPECTRUM. . . . 809
2.3 THE QC VERSION OF THE ABSORPTION CROSS SECTION THEORY 810 2.4 WHY
SHOULD THE QC METHOD WORK? 811 2.5 WHY THE QC METHOD SHOULDN T WORK 812
2.6 HOW BAD IS THE QC METHOD? 814 2.7 WHY IS THE SPECTRUM SO HARD TO
COMPUTE BY A CLASSICAL METHOD? 814 2.8 A MORE DETAILED LOOK AT THIS
INTERFERENCE 815 2.9 THESE COMMENTS ARE RELEVANT TO CURVE CROSSING ALSO
817 3 * HOW TO COMPUTE THE SPECTRUM 817 3.1 INTRODUCTION 817 3.2 THE
ABSORPTION CROSS-SECTION REVISITED 818 3.3 WE ONLY NEED C(T) FOR A SHORT
URNE 818 3.4 THE IMPLICATIONS OF THIS FINDING 819 3.5 THE GAUSSIAN WAVE
PACKET (GWP) METHOD 820 3.6 THE ADIABATIC TIME-DEPENDENT HARTREE METHOD
821 4 * SOME RESULTS FOR AN ELECTRON IN ZEOLITES 822 4.1 THE PROBLEM 822
4.2 PHOTON-INDUCED MIGRATION 823 4.3 SPECTRA OF COMPLICATED COMPOUNDS
ARE SIMPLE 823 AUTHOR INDEX 829
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| genre_facet | Konferenzschrift 1997 Lerici |
| id | DE-604.BV013721000 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:50:48Z |
| institution | BVB |
| institution_GND | (DE-588)5328831-2 (DE-588)5328832-4 |
| isbn | 9810234988 |
| language | English |
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| physical | L, 827 S. Ill., graph. Darst. |
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| spelling | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 eds. Bruce J. Berne ... Singapore [u.a.] World Scientific 1998 L, 827 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Kondensierte Materie (DE-588)4132810-3 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1997 Lerici gnd-content Kondensierte Materie (DE-588)4132810-3 s Computersimulation (DE-588)4148259-1 s DE-604 Berne, Bruce J. Sonstige oth International School of Physics Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed Phase Systems 1997 Lerici Sonstige (DE-588)5328831-2 oth Euroconference on Technical Advances in Particle Based Computational Material Sciences 1997 Lerici Sonstige (DE-588)5328832-4 oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009376196&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 Kondensierte Materie (DE-588)4132810-3 gnd Computersimulation (DE-588)4148259-1 gnd |
| subject_GND | (DE-588)4132810-3 (DE-588)4148259-1 (DE-588)1071861417 |
| title | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 |
| title_auth | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 |
| title_exact_search | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 |
| title_full | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 eds. Bruce J. Berne ... |
| title_fullStr | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 eds. Bruce J. Berne ... |
| title_full_unstemmed | Classical and quantum dynamics in condensed phase simulations proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 eds. Bruce J. Berne ... |
| title_short | Classical and quantum dynamics in condensed phase simulations |
| title_sort | classical and quantum dynamics in condensed phase simulations proceedings of the international school of physics computer simulation of rare events and the dynamics of classical and quantum condensed phase systems euroconference on technical advances in particle based computational material sciences lerici 7 july 18 july 1997 |
| title_sub | proceedings of the International School of Physics "Computer Simulation of Rare Events and the Dynamics of Classical and Quantum Condensed-Phase Systems" ; Euroconference on "Technical advances in particle-based computational material sciences", Lerici, 7 July - 18 July 1997 |
| topic | Kondensierte Materie (DE-588)4132810-3 gnd Computersimulation (DE-588)4148259-1 gnd |
| topic_facet | Kondensierte Materie Computersimulation Konferenzschrift 1997 Lerici |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009376196&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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