Reviews in Computational Chemistry, Volume 25

Cover Page......Page 1
Title: Reviews in Computational Chemistry 25......Page 5
ISBN 0470179988......Page 6
Contents......Page 13
Introduction......Page 33
Phenomenology of the Glass Transition......Page 34
Chemically Realistic Modeling......Page 39
The Bond-Fluctuation Lattice Model......Page 43
Monte Carlo Methods......Page 45
Molecular Dynamics Method......Page 49
Thermodynamic Properties......Page 50
Dynamics in Super-Cooled Polymer Melts......Page 58
Dynamics in the Bead-Spring Model......Page 66
Dynamics in 1,4-Polybutadiene......Page 72
Dynamic Heterogeneity......Page 82
Summary......Page 86
Acknowledgments......Page 88
References......Page 89
Introduction......Page 99
Theoretical Background......Page 101
Friction Mechanisms......Page 102
Load-Dependence of Friction......Page 106
Velocity-Dependence of Friction......Page 108
Role of Interfacial Symmetry......Page 109
Computational Aspects......Page 112
Surface Roughness......Page 113
Imposing Load and Shear......Page 115
Imposing Constant Temperature......Page 117
Bulk Systems......Page 123
Computational Models......Page 129
Instabilities, Hysteresis, and Energy Dissipation......Page 137
The Role of Atomic-Scale Roughness......Page 141
Superlubricity......Page 144
Self-Assembled Monolayers......Page 148
Tribochemistry......Page 149
References......Page 152
Introduction......Page 157
Metrics for Structural Order......Page 159
Crystal-Independent Structural Order Metrics......Page 160
Structural Ordering Maps......Page 164
Free Volume......Page 168
Identifying Cavities and Computing Their Volumes......Page 170
Computing Free Volumes......Page 171
Computing Thermodynamics from Free Volumes......Page 172
Relating Dynamics to Free Volumes......Page 173
Entropy......Page 176
Testing the Adam–Gibbs Relationship......Page 181
An Alternative to Adam–Gibbs?......Page 183
Acknowledgments......Page 184
References......Page 185
Introduction......Page 191
Chemical Equilibrium......Page 193
Atomistic Modeling of Condensed-Phase Reactions......Page 203
First Principles Simulations of High Explosives......Page 211
References......Page 216
Introduction......Page 223
Basic Concepts......Page 224
Experimental Studies of the Dependence of the Magnetic Moments with Cluster Size......Page 227
Simple Explanation of the Decay of the Magnetic Moments with Cluster Size......Page 228
Tight Binding Approximation for the d Electrons......Page 230
Formulation of the Tight Binding Method in the Notation of Second Quantization......Page 232
Spin Polarization in Density Functional Theory......Page 235
Local Spin-Density Approximation (LSDA)......Page 240
Noncollinear Spin Density Functional Theory......Page 241
Interpretation Using Tight Binding Calculations......Page 243
Influence of the s Electrons......Page 249
Orbital Polarization......Page 251
Chromium and Iron Clusters......Page 257
Manganese Clusters......Page 261
Clusters of the 4d Elements......Page 266
Rhodium Clusters......Page 267
Effect of Adsorbed Molecules......Page 269
Determination of Magnetic Moments by Combining Theory and Photodetachment Spectroscopy......Page 271
Summary and Prospects......Page 272
Appendix. Calculation of the Density of Electronic States within the Tight Binding Theory by the Method of Moments......Page 273
References......Page 275
Introduction......Page 281
The Multiconfigurational Approach......Page 283
The Complete Active Space SCF Method......Page 284
Multiconfigurational Second-Order Perturbation Theory, CASPT2......Page 285
Treatment of Relativity......Page 289
The Multiple Metal–Metal Bond in Re2Cl8 2  and Related Systems......Page 291
The Cr–Cr Multiple Bond......Page 296
Cu2O2 Theoretical Models......Page 297
Spectroscopy of Triatomic Molecules Containing One Uranium Atom......Page 299
Actinide Chemistry in Solution......Page 301
The Actinide–Actinide Chemical Bond......Page 302
Inorganic Chemistry of Diuranium......Page 306
Conclusions......Page 310
References......Page 311
Quantum Mechanics and Eigenproblems......Page 317
Discretization......Page 318
Direct Diagonalization......Page 321
Scaling Laws and Motivation for Recursive Diagonalization......Page 323
Recursion and the Krylov Subspace......Page 324
Exact Arithmetic......Page 325
Finite-Precision Arithmetic......Page 328
Extensions of the Original Lanczos Algorithm......Page 332
Transition Amplitudes......Page 335
Expectation Values......Page 339
Chebyshev Operator and Cosine Propagator......Page 340
Spectral Method......Page 342
Filter-Diagonalization Based on Chebyshev Recursion......Page 345
Low-Storage Filter-Diagonalization......Page 349
Filter-Diagonalization Based on Lanczos Recursion......Page 351
Symmetry Adaptation......Page 352
Complex-Symmetric Problems......Page 354
Propagation of Wave Packets and Density Matrices......Page 356
Bound States and Spectroscopy......Page 358
Reaction Dynamics......Page 359
Lanczos vs. Chebyshev......Page 361
Summary......Page 362
References......Page 364
Introduction......Page 381
Principles of Genetic Algorithms......Page 382
Genetic Algorithm Implementation......Page 384
Why Does the Genetic Algorithm Work?......Page 390
Where Is the Learning in the Genetic Algorithm?......Page 393
What Can the Genetic Algorithm Do?......Page 394
What Can Go Wrong with the Genetic Algorithm?......Page 397
Neural Network Principles......Page 398
Neural Network Implementation......Page 400
Why Does the Neural Network Work?......Page 405
What Can We Do with Neural Networks?......Page 406
What Can Go Wrong?......Page 410
Self-Organizing Maps......Page 412
Where Is The Learning?......Page 414
Some Applications of SOMs......Page 416
Expert Systems......Page 417
References......Page 418
Author Index......Page 423
Subject Index......Page 441