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Allen M.P., Tildesley D.J. Computer simulation of liquids
Allen M.P., Tildesley D.J.  Computer simulation of liquids







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: Computer simulation of liquids

: Allen M.P., Tildesley D.J.

:

A first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a how-to guide for specialists. The authors discuss the latest simulation techniques of molecular dynamics and the Monte Carlo methods as well as how to avoid common programming pitfalls. Theoretical concepts and practical programming advice are amply reinforced with examples of computer simulation in action and samples of Fortran code. The authors have also included a wide selection of programs and routines on microfiche to aid chemists, physicists, chemical engineers, and computer scientists, as well as graduate and advanced students in chemistry.


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ed2k: ed2k stats

: 1987

: 385

: 18.02.2005

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$G_2$      57 306
Acceptance ratio      121123
Averages      33
Averages, calculation of      46
Averages, correction of      198
Averages, errors in      192
Averages, non-equilibrium      242
Averages, quantum      277278
boundary conditions      24
Boundary conditions, periodic      see Periodic boundary conditions
Boundary conditions, spherical      32
Boundary conditions, using walls      27 7273 287 312ff
Brownian dynamics      257ff 283 318
Brownian dynamics in quantum simulations      282285
Brownian dynamics with hydrodynamic effects      266
Brownian dynamics with memory      264
Bulk viscosity      61
Bulk viscosity, calculation of      204ff 250
chemical potential      42; (see also Free energy)
Chemical potential, calculation of      4950 166 217 219
Cluster identification      288
Computer hardware      320322
Conservation      72
Conservation of angular momentum      72 108
Conservation of energy      73 9899
Conservation of linear momentum      72
Constraints      16 47 6870 92ff
Constraints, RATTLE method      96
Constraints, SHAKE method      95
Density profile      287 313
dielectric constant      see Relative permittivity
Diffusion coefficient      60
Diffusion coefficient, calculation of      204ff 251
Direct correlation function      199201
Distribution functions      54ff 299 337
Distribution functions, calculation of      168 183185
Distribution functions, errors in      195
Distribution functions, extending      199203
Distribution functions, smoothing      203
Distribution functions, spherical harmonic expansion      56
Dynamic structure factor      63
Einstein frequency      62
Einstein relation      5961 204208
Ensembles      33ff; (see also Molecular dynamics and Monte Carlo)
Ensembles, constant-$\mu VT$ or grand-canonical      42
Ensembles, constant-NPH or isobaric isoenthalpic      233
Ensembles, constant-NPT or isothermal-isobaric      4142
Ensembles, constant-NVE or microcanonical      3940
Ensembles, constant-NVT or canonical      4041
Ensembles, non-equilibrium      242
Ensembles, transforming between      43ff
Equations of motion for hard systems      102 108
Equations of motion, Hamiltonian form      71
Equations of motion, Lagrangian form      71
Equations of motion, non-equilibrium      241 248ff
Equations of motion, quaternion      8890
Equations of motion, rotational      8687 91
Equilibration      168 171173
Error estimation      191ff
Euler angles      8688
Eulers equations      8687
Ewald sum      156ff 164 315
Finite-difference methods      73ff
Fluctuations      45 51
Fluctuations, errors in      195
force      71 140ff 329ff;
Force, mean squared      62 66
FORTRAN      18 322ff 343
Fourier transform      336ff
Fourier transform, calculation of      338
Fourier transform, discrete      337
Fourier transform, spatial      58 63
Fourier transform, temporal      63 67 188191 208211
Free energy      40; (see also Chemical potential)
Free energy, calculation of      4950 128 213ff 295
Friction coefficient      259
Friction coefficient, dynamical      230
Gear algorithm      see Predictor-corrector
Gibbs Monte Carlo method      239
Hamiltonian      6 71 229 233 270
Hamiltonian, non-equilibrium      242
heat capacity      51ff
Importance sampling      see Monte Carlo
Initial configuration      168170
Initial velocities      170
Input/Output      174
Interfaces      2627 286291 312318
Intermediate scattering function      63
Intermolecular potential      see Potential
Isothermal compressibility      51ff
Kirkwood g-factor      57 161162
Ladds method      164
Lagrangian      71 229 233 237
Langevin equation      259 318
Lattice sum      see Ewald sum
Leap-frog algorithm      80 231 234
Leap-frog algorithm for quaternions      89
Leap-frog algorithm for vectors      91
Liouville equation      35 257259
Liquid crystals      300ff
Liquid drops      286ff
LISTS      see Neighbour lists
Long-range corrections      6465 125
Long-range forces      see Potential
Long-time tails      204205 310ff
Lorentz Berthelot rules      21
Markov chain      114
Maximum entropy method      209211
Melting      292ff
Memory function      258
Metropolis method      see Monte Carlo
Microscopic reversibility      116
Minimum image convention      2829
Model      see Potential
Molecular Dynamics      71ff; (see also Ensembles)
Molecular dynamics of atoms      71ff
Molecular dynamics of hard molecules      101ff 167
Molecular dynamics of non-rigid molecules      92ff
Molecular dynamics of rigid linear molecules      90ff
Molecular dynamics of rigid non-linear molecules      85ff
Molecular dynamics with changing box      232
Molecular dynamics with pressure constraint      234
Molecular dynamics with stochastic collisions      227
Molecular dynamics with temperature constraint      230
Molecular dynamics with thermal reservoir      228
Molecular dynamics with three-body forces      154
Molecular dynamics with wavepackets      279ff
Molecular dynamics, accuracy      7678 98101
Molecular dynamics, constant-NPH      232ff
Molecular dynamics, constant-NPT      232ff
Molecular dynamics, constant-NVT      227232
Molecular dynamics, debugging programs      98101
Molecular dynamics, multiple time-step method      152155
Molecular dynamics, non-equilibrium      240ff 312
Molecular dynamics, path integral methods      275ff
Monte Carlo      110ff; (see also Ensembles)
Monte Carlo of hard molecules      123 126 134 167
Monte Carlo of non-rigid molecules      135
Monte Carlo of rigid molecules      131
Monte Carlo on lattices      1618 131132 137138 303
Monte Carlo, acceptance ratio      121123
Monte Carlo, asymmetrical solution      116
Monte Carlo, Barker method      117
Monte Carlo, cavity-bias      223
Monte Carlo, constant-$\mu VT$      126ff
Monte Carlo, constant-NPT      123ff
Monte Carlo, constant-NVT      118ff
Monte Carlo, force-bias      224225
Monte Carlo, Gibbs method      239
Monte Carlo, importance sampling      114
Monte Carlo, many-atom moves      122
Monte Carlo, Metropolis method      116 118ff
Monte Carlo, non-Boltzmann sampling      213ff
Monte Carlo, path integral methods      275ff
Monte Carlo, preferential sampling      220
Monte Carlo, quantum random walk method      282
Monte Carlo, sample mean method      112
Monte Carlo, simple integration      111
Monte Carlo, smart method      225226
Monte Carlo, symmetrical solution      117
Monte Carlo, umbrella sampling      213ff
Monte Carlo, virial-bias      226
Multiple time-step method      152155
Multipoles      13
Neighbour lists      146ff
Neighbour lists, linked      149152 247 314
Neighbour lists, Verlet      147149
Order parameter, rotational      171 304306
Order parameter, translational      171
Pair distribution functions      see Distribution functions
Pair potential      see Potential
Particle insertion      50 166167 217
Particle-particle particle-mesh (PPPM) algorithm      164
Partition function      37ff
path integral      272
Periodic boundary conditions      24ff 326
Periodic boundary conditions, cubic      2532
Periodic boundary conditions, non-cubic      2627
Periodic boundary conditions, sheared      246
Phase transistions      2526 239 292296 300306 316317
Polymers      137139
Potential      7
Potential, argon      7
Potential, atom-atom      12 2021 126
Potential, atom-surface      315
Potential, bond-bending      330
Potential, calculation      18ff
Potential, construction      20ff
Potential, effective      9
Potential, electron gas      7
Potential, electrostatic dipole-dipole      155 165 333
Potential, electrostatic ionic      1113 155 164 297 315
Potential, electrostatic multipolar      332
Potential, flexible molecules      16 9798 135139 330332
Potential, Gaussian overlap      15 302
Potential, hard ellipsoid      302 304
Potential, hard spherocylinder      302
Potential, hard-sphere      9 102 310 313
Potential, Lebwohl Lasher      303
Potential, Lennard Jones      9 11
Potential, long-range      155ff; (see also Electrostatic)
Potential, quantum      270
Potential, repulsive Lennard Jones      11 287
Potential, restricted primitive model      298 314
Potential, rough sphere      106
Potential, shell model      12
Potential, shifted      145146
Potential, site-site      12 2021 126
Potential, soft-sphere      10
Potential, spherical cutoff      29
Potential, square-well      10 313
Potential, tabulated      143145
Potential, tapered      163
Potential, three-body      8 334335
Potential, torsion      16 330
Potential, Tosi Fumi      298 314
Potential, truncation      2729 145146
Predictor-corrector method      74
Predictor-corrector method, Gear version      82 340342
Pressure      4749 56
Pressure, calculation of      167 201203
Pressure, tensor      290 312
Quantum corrections      6568 166
Quantum potential      270
Quantum simulations      270ff
Quaternions      88 134
Radial distribution function      see Distribution functions
Random force      258
Random variables      345ff
Random variables, exponential      348349
Random variables, Gaussian      191 225226 260269 347348
Random variables, uniform      119 124 129 345346
Random variables, von Neumann method      349
Random vectors      133134 349
RATTLE algorithm      96
Reaction field method      162ff
Recurrence effect      197198
Reduced units      327328
Relative permittivity      157 162
Relative permittivity, calculation of      161163 165 253
Rotation matrix      8588
SHAKE algorithm      95
Shear viscosity      60
Shear viscosity, calculation of      204ff 243 247
Specific heat      see Heat capacity
Spectra      336
Spectra, smoothing of      208
Spherical cutoff      see Potential
Statistical inefficiency      117 193
Structure factor      58 337;
Structure factor, dynamic      63
Surface tension      289
Surface tension, calculations of      290291
Temperature      46
thermal conductivity      61
Thermal conductivity, calculation of      204ff 250
Thermal expansion coefficient      51ff
Thermal pressure coefficient      51ff
Thermodynamic integration      50 219220
Thermodynamic properties      see Averages and fluctuations
Time correlation functions      58ff 167 <