Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics
By Herman J. C. Berendsen

Index

A

a.u., see atomic units
ab initio molecular dynamics, 151
Abelian group, 380
absolute activity, 462
acid dissociation constant, 439
action, in mechanics, 398
activity coefficient, 435
activity, in thermodynamic potential, 436
adiabatic limit, 132
advancement, reaction, 448
affinity, 448
AFM, see atomic force microscope
alchemy, computational, 225
alias, 324
AM1, see Austin model 1
Ampere s law, 337
Andersen thermostat, 198
Angstrom (unit), xv
angular acceleration, 410
angular momentum
definition, 405
equation of motion, 405
angular velocity, 409
annealing, 205
associated Legendre functions, 361
atmosphere (unit), xv
atomic force microscopy, 237
atomic units, xvii, xvii
au, see atomic units
Austin model 1, 106
autocorrelation function, 317, 325
axial vectors, 409
Axilrod Teller effect, 187
azurin, 329

B

B-splines, 548
back reaction
mean field, 131
surface hopping, 134
Banach space, 381
bar (unit), xv
BE, see Bose-Einstein
beables, 64
Beeman algorithm, 192
beta
identification with temperature, 458
binary rotations, 414
Bohmian dynamics, 64
Bohr magneton, 34
Bohr, Copenhagen interpretation, 65
boiling point elevation, 442
Boltzmann statistics, 470
Born energy
charge in cavity, 343
in dielectric medium, 344
with ionic strength, 345
Born reaction potential, 345
Born Oppenheimer approximation, 97
Bose Einstein statistics, 467
boson, 37
boundary conditions, dielectric, 342
boundary conditions
artifacts PBC, 145
conducting, 166
continuum, 148
periodic, 141
restrained shell, 149
tin-foil, 166
triclinic unit cell, 143
boundary element method, 342
Brownian dynamics
with acceptance criterion, 273
Brownian dynamics, 268
Bspline, Python program, 551

C

Caley Hamilton relation, 389
Caley Klein parameters, 407
candela (unit), xxiv
canonical distribution
cartesian...
Copyright H. J. C. Berendsen 2007 under license agreement with Books24x7
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