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| Ïîèñê ïî óêàçàòåëÿì |
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| Haile J.M. — Molecular Dyanmics Simualtion: Elementary Methods |
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| Ïðåäìåòíûé óêàçàòåëü |
Errors in trajectories, systematic 143 220
Errors in trajectories, systematic 143 220
Euler's method 150—151 154—155 157 180
Euler's method 150—151 154—155 157 180
Euler's method as basis for simple predictor-corrector 159—160
Euler's method as basis for simple predictor-corrector 159—160
Euler's method, modified 155 180
Euler's method, modified 155 180
Expansivity 243 269
Expansivity 243 269
Expansivity of water 357
Expansivity of water 357
Face-centered-cubic (fcc) 113 115—120 130 202 418 446
Face-centered-cubic (fcc) 113 115—120 130 202 418 446
Fick's law of diffusion 296 299
Fick's law of diffusion 296 299
Finite-difference methods 148—187
Finite-difference methods 148—187
Finite-difference methods predictor-corrector 159—163 185 220
Finite-difference methods predictor-corrector 159—163 185 220
Finite-difference methods, assessing performance of 172—179
Finite-difference methods, assessing performance of 172—179
Finite-difference methods, Euler 150—151 154—155 157 180
Finite-difference methods, Euler 150—151 154—155 157 180
Finite-difference methods, Gear 160—165 172—177 183 202 387—389 448—452
Finite-difference methods, Gear 160—165 172—177 183 202 387—389 448—452
Finite-difference methods, multistep 152 160
Finite-difference methods, multistep 152 160
Finite-difference methods, one-step 152 160
Finite-difference methods, one-step 152 160
Finite-difference methods, order of 151
Finite-difference methods, order of 151
Finite-difference methods, Runge — Kutta 157 181 186
Finite-difference methods, Runge — Kutta 157 181 186
Finite-difference methods, stability of 153—157 177 180—181 185—186 220
Finite-difference methods, stability of 153—157 177 180—181 185—186 220
Finite-difference methods, Stoermer 158
Finite-difference methods, Stoermer 158
Finite-difference methods, Verlet 158—159 164 173—177 181—184
Finite-difference methods, Verlet 158—159 164 173—177 181—184
Fluctuation-regression hypothesis 297—299
Fluctuation-regression hypothesis 297—299
Fluctuations and transport coefficients 296—299
Fluctuations caused by truncating potential 192
Fluctuations caused by truncating potential 192
Fluctuations cross 240—241
Fluctuations cross 240—241
Fluctuations in configurational internal energy 208 209 236—237 271
Fluctuations in configurational internal energy 208 209 236—237 271
Fluctuations in energy 192 234—235
Fluctuations in energy 192 234—235
Fluctuations in kinetic energy 61 206 236—237
Fluctuations in kinetic energy 61 206 236—237
Fluctuations in order parameter 118—119 131 211
Fluctuations in order parameter 118—119 131 211
Fluctuations in pressure 209 230—231 238
Fluctuations in pressure 209 230—231 238
Fluctuations in properties 60—62 71 131 207 212 271
Fluctuations in properties 60—62 71 131 207 212 271
Fluctuations in reciprocal kinetic energy 236—237
Fluctuations in reciprocal kinetic energy 236—237
Fluctuations in temperature 209 271
Fluctuations in temperature 209 271
Fluctuations, effect of system size on 207—208
Fluctuations, effect of system size on 207—208
Flux 296 333
Flux 296 333
Force for ODHO 43—44
Force for ODHO 43—44
Force, conservative 12 42 193
Force, conservative 12 42 193
Force, dissipative 47
Force, dissipative 47
Force, gravitational 27
Force, gravitational 27
Force, intermolecular 12 190 193
Force, intermolecular dispersion 190
Force, intermolecular dispersion 190
Force, intermolecular in periodic systems 85 194
Force, intermolecular in periodic systems 85 194
Force, intermolecular overlap 190
Force, intermolecular overlap 190
Force, intermolecular shifted 192
Force, intermolecular shifted 192
Force, intermolecular truncated 191—192
Force, intermolecular truncated 191—192
Force, intermolecular, Lennard-Jones 190
Force, intermolecular, Lennard-Jones 190
Force, mean-square 233—234 269 323
Force, mean-square 233—234 269 323
Force-field calculations 1
Force-field calculations 1
Fourier's law of heat conduction 296
Fourier's law of heat conduction 296
Free energy 63 243—244 304—305 see
Fundamental equation 103 244 246 343 346—347
Fundamental equation 103 244 246 343 346—347
Gamma function 342
Gamma function 342
Gas constant 462
Gas constant 462
Gaussian distribution 65—66 69—70 272 325 361 see
Gaussian distribution 65—66 69—70 272 325 361 see
Gaussian distribution for diffusion 297 320
Gaussian distribution for diffusion 297 320
Gaussian distribution, Box — Muller procedure for 117 143
Gaussian distribution, Box — Muller procedure for 117 143
Gaussian distribution, central limit theorem and 78 98 143
Gaussian distribution, central limit theorem and 78 98 143
Gaussian distribution, test for 136—137 214 219
Gaussian distribution, test for 136—137 214 219
Gear algorithm see also "Finite-difference methods" "Gear"
Gear algorithm see also "Finite-difference methods" "Gear"
Gear algorithm compared with Verlet 164—165 172—177 182—183
Gear algorithm compared with Verlet 164—165 172—177 182—183
Gear algorithm, parameters for 162 444—445
Gear algorithm, parameters for 162 444—445
Gear algorithm, stability bound of 220
Gear algorithm, stability bound of 220
Gibbs free energy 244 304—305 see
Gibbs free energy 244 304—305 see
Gradient operator 12 233 470
Gradient operator 12 233 470
Green — Kubo relations 298—301
Green — Kubo relations 298—301
Green — Kubo relations for longitudinal viscosity 298
Green — Kubo relations for longitudinal viscosity 298
Green — Kubo relations for mutual diffusion coefficient 304
Green — Kubo relations for mutual diffusion coefficient 304
Green — Kubo relations for self-diffusion coefficient 298 302—303 321 326
Green — Kubo relations for self-diffusion coefficient 298 302—303 321 326
Green — Kubo relations for shear viscosity 298 305
Green — Kubo relations for shear viscosity 298 305
Green — Kubo relations for thermal conductivity 301
Green — Kubo relations for thermal conductivity 301
Grueneisen parameter 243
Grueneisen parameter 243
H-function definition 67 181
H-function use in equilibration 120—123 131 144 168—172 184 205 211 221—222
H-function use in equilibration 120—123 131 144 168—172 184 205 211 221—222
H-function, calculation of 395 434—435 456
H-Theorem 67
H-Theorem 67
Hamiltonian dynamics 40—42
Hamiltonian dynamics 40—42
Hamiltonian function 40—42 49—50 225 341
Hamiltonian function 40—42 49—50 225 341
Hard spheres 104—147
Hard spheres 104—147
Hard spheres pressure 126—130 132 135 138—139 144—145
| Hard spheres pressure 126—130 132 135 138—139 144—145
Hard spheres, collision interval of 143 322
Hard spheres, collision interval of 143 322
Hard spheres, collision of 105—108
Hard spheres, collision rate of 145 322
Hard spheres, collision rate of 145 322
Hard spheres, collision time of 108—112 142
Hard spheres, collision time of 108—112 142
Hard spheres, equation of state 129
Hard spheres, equation of state 129
Hard spheres, equilibration of 117—123
Hard spheres, equilibration of 117—123
Hard spheres, initialization of 115—117
Hard spheres, initialization of 115—117
Hard spheres, isothermal compressibility of 146
Hard spheres, isothermal compressibility of 146
Hard spheres, one-dimensional 106 147 167 350—352
Hard spheres, one-dimensional 106 147 167 350—352
Hard spheres, phase diagram of 129
Hard spheres, phase diagram of 129
Hard spheres, Poincare recurrence time for 100
Hard spheres, Poincare recurrence time for 100
Hard spheres, postcollision velocities of 107 114
Hard spheres, postcollision velocities of 107 114
Hard spheres, potential energy function for 104—105
Hard spheres, potential energy function for 104—105
Hard spheres, radial distribution function of 430—433
Hard spheres, radial distribution function of 430—433
Hard spheres, second virial coefficient for 144
Hard spheres, second virial coefficient for 144
Hard spheres, self-diffusion coefficient of 303 322—323 326
Hard spheres, self-diffusion coefficient of 303 322—323 326
Hard spheres, simulation algorithm for 113—115
Hard spheres, simulation algorithm for 113—115
Hard spheres, simulation code for 411—437
Hard spheres, simulation code for 411—437
Hard spheres, velocity distribution for 434—435
Hard spheres, velocity distribution for 434—435
Hard spheres, viscosity of 306—310 324—325
Hard spheres, viscosity of 306—310 324—325
Harmonic oscillator, one dimensional (ODHO) 6 21 43—45 47 165
Harmonic oscillator, one dimensional (ODHO) 6 21 43—45 47 165
Harmonic oscillator, one dimensional (ODHO), analytic expressions for motion of 94
Harmonic oscillator, one dimensional (ODHO), analytic expressions for motion of 94
Harmonic oscillator, one dimensional (ODHO), correlation coefficient for position of 102
Harmonic oscillator, one dimensional (ODHO), correlation coefficient for position of 102
Harmonic oscillator, one dimensional (ODHO), ergodicity of 53
Harmonic oscillator, one dimensional (ODHO), ergodicity of 53
Harmonic oscillator, one dimensional (ODHO), Euler's method applied to 150 154—155 180
Harmonic oscillator, one dimensional (ODHO), Euler's method applied to 150 154—155 180
Harmonic oscillator, one dimensional (ODHO), Hamilton's equations for 45
Harmonic oscillator, one dimensional (ODHO), Hamilton's equations for 45
Harmonic oscillator, one dimensional (ODHO), modified Euler's method applied to 155—156 180
Harmonic oscillator, one dimensional (ODHO), modified Euler's method applied to 155—156 180
Harmonic oscillator, one dimensional (ODHO), Newton's equations for 43—44
Harmonic oscillator, one dimensional (ODHO), Newton's equations for 43—44
Harmonic oscillator, one dimensional (ODHO), phase-plane trajectory of 43—45 94—95 156
Harmonic oscillator, one dimensional (ODHO), phase-plane trajectory of 43—45 94—95 156
Harmonic oscillator, one dimensional (ODHO), predictor-corrector applied to 159—160
Harmonic oscillator, one dimensional (ODHO), predictor-corrector applied to 159—160
Harmonic oscillator, one dimensional (ODHO), velocity autocorrelation function of 282—283
Harmonic oscillator, one dimensional (ODHO), velocity autocorrelation function of 282—283
Harmonic oscillator, two dimensional 47—49 97—98
Harmonic oscillator, two dimensional 47—49 97—98
Harmonic oscillator, two dimensional, analytic expressions for motion of 97
Harmonic oscillator, two dimensional, analytic expressions for motion of 97
Heat capacity, isobaric 243 269 463
Heat capacity, isobaric 243 269 463
Heat capacity, isometric 234—236 245—246 272 345—346 352 463
Heat capacity, isometric 234—236 245—246 272 345—346 352 463
Heat capacity, residual isometric 237 270 272
Heat capacity, residual isometric 237 270 272
Helmholtz free energy 244
Helmholtz free energy 244
Hydrodynamic theory for long-time tails of stress autocorrelation function 306
Hydrodynamic theory for long-time tails of stress autocorrelation function 306
Hydrodynamic theory for long-time tails of velocity autocorrelation function 290
Hydrodynamic theory for long-time tails of velocity autocorrelation function 290
Ideal gas 4 28—29 98 321
Ideal gas 4 28—29 98 321
Ideal gas as reference substance 254—260
Ideal gas as reference substance 254—260
Ideal gas, definition of 28 98
Ideal gas, definition of 28 98
Ideal gas, equation of state for 4 28 103 335
Ideal gas, equation of state for 4 28 103 335
Ideal gas, phase space of 45—46 102—103
Ideal gas, phase space of 45—46 102—103
Ideal simulation 21
Ideal simulation 21
Ideal solution 33 304—305
Initial-value problem 148
Initial-value problem 148
Initialization for hard spheres 113 115—117 413—415
Initialization for hard spheres 113 115—117 413—415
Initialization for soft spheres 198—204 380—381 440—441
Initialization for soft spheres 198—204 380—381 440—441
Intermolecular potential see "Potential energy intermolecular"
Intermolecular potential see "Potential energy intermolecular"
Internal energy see "Energy"
Internal energy see "Energy"
Jack and Jill 464
Jack and Jill 464
Joule — Thomson coefficient 243 269
Joule — Thomson coefficient 243 269
k-flow 51 53—54 59
k-flow 51 53—54 59
KAM motion 49—51
KAM motion 49—51
Lagrange stability criterion 185—186
Lagrange stability criterion 185—186
Lagrangian mechanics 42
Lagrangian mechanics 42
Langevin equations of motion 18 37
Langevin equations of motion 18 37
Laplace transform 341—342 351 470
Laplacian operator 233 470
Laplacian operator 233 470
Large numbers, law of 464
Large numbers, law of 464
Lattice dynamics 1
Lattice dynamics 1
Least squares 270 362—364
Least squares 270 362—364
Leibnitz rule 321
Leibnitz rule 321
Length of run see "Duration of simulations"
Length of run see "Duration of simulations"
Lennard-Jones one-dimensional substance, ergodicity of 170—171
Lennard-Jones one-dimensional substance, ergodicity of 170—171
Lennard-Jones one-dimensional substance, exercises using 181 183—184
Lennard-Jones one-dimensional substance, exercises using 181 183—184
Lennard-Jones one-dimensional substance, potential function of 168
Lennard-Jones one-dimensional substance, simulation code for 378—398
Lennard-Jones one-dimensional substance, used to compare algorithms 163—165 173—174
Lennard-Jones potential function 189—190 218
Lennard-Jones potential function 189—190 218
Lennard-Jones potential function for argon 462
Lennard-Jones potential function for argon 462
Lennard-Jones potential function reduced form 199
Lennard-Jones potential function reduced form 199
Lennard-Jones potential function shifted-force 192 207
Lennard-Jones potential function shifted-force 192 207
Lennard-Jones potential function, force from 190
Lennard-Jones potential function, force from 190
Lennard-Jones potential function, Laplacian of 234
Lennard-Jones potential function, Laplacian of 234
Lennard-Jones potential function, parameters in 190 462
Lennard-Jones potential function, parameters in 190 462
Lennard-Jones potential function, round-off error in evaluating 180
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