Reviews in Computational Chemistry, Volume 26

, by Lipkowitz, Kenny B.; Cundari, Thomas R.; Boyd, Donald B.

Note: Supplemental materials are not guaranteed with Rental or Used book purchases.

ISBN: 9780470388396 | 0470388390
Cover: Hardcover
Copyright: 11/3/2008

Rent

(Recommended)

$206.62

Term

Due

Price

Semester

Dec 12

$217.49

Quarter

Aug 13

$206.62

Short Term

Jul 19

$195.74

*This item is part of an exclusive publisher rental program and requires an additional convenience fee. This fee will be reflected in the shopping bag.
Buy New

Currently Available, Usually Ships in 24-48 Hours

$278.45
eBook

Available Instantly

Online: 1825 Days

Downloadable: Lifetime Access

*To support the delivery of the digital material to you, a digital delivery fee of $3.99 will be charged on each digital item.

$253.20*

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Computations of Noncovalent ¿ Interactions	p. 1
Introduction	p. 1
Challenges for Computing ¿ Interactions	p. 3
Electron Correlation Problem	p. 3
Basis Set Problem	p. 5
Basis Set Superposition Errors and the Counterpoise Correction	p. 6
Additive Basis/Correlation Approximations	p. 9
Reducing Computational Cost	p. 11
Truncated Basis Sets	p. 12
Pauling Points	p. 14
Resolution of the Identity and Local Correlation Approximations	p. 14
Spin-Component-Scaled MP2	p. 17
Explicitly Correlated R12 and F12 Methods	p. 21
Density Functional Approaches	p. 22
Semiempirical Methods and Molecular Mechanics	p. 24
Analysis Using Symmetry-Adapted Perturbation Theory	p. 25
Concluding Remarks	p. 29
Appendix: Extracting Energy Components from the SAPT2006 Program	p. 29
Acknowledgments	p. 30
References	p. 30
Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters	p. 39
Introduction and Scope	p. 39
Clusters and Weak Noncovalent Interactions	p. 40
Computational Methods	p. 42
Weak Noncovalent Interactions	p. 43
Historical Perspective	p. 43
Some Notes about Terminology	p. 45
Fundamental Concepts: A Tutorial	p. 46
Model Systems and Theoretical Methods	p. 46
Rigid Monomer Approximation	p. 47
Supermolecular Dissociation and Interaction Energies	p. 48
Counterpoise Corrections for Basis Set Superposition Error	p. 50
Two-Body Approximation and Cooperative/Nonadditive Effects	p. 53
Size Consistency and Extensivity of the Energy	p. 60
Summary of Steps in Tutorial	p. 61
High-Accuracy Computational Strategies	p. 61
Primer on Electron Correlation	p. 63
Primer on Atomic Orbital Basis Sets	p. 64
Scaling Problem	p. 68
Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial	p. 69
Accurate Potential Energy Surfaces	p. 71
Less Demanding Computational Strategies	p. 72
Second-Order Moller-Plesset Perturbation Theory	p. 72
Density Functional Theory	p. 75
Guidelines	p. 77
Other Computational Issues	p. 77
Basis Set Superposition Error and Counterpoise Corrections	p. 77
Beyond Interaction Energies: Geometries and Vibrational Frequencies	p. 80
Concluding Remarks	p. 80
Acknowledgments	p. 81
References	p. 81
Excited States from Time-Dependent Density Functional Theory	p. 91
Introduction	p. 91
Overview	p. 94
Ground-State Review	p. 95
Formalism	p. 95
Approximate Functionals	p. 100
Basis Sets	p. 102
Time-Dependent Theory	p. 104
Runge-Gross Theorem	p. 104
Kohn-Sham Equations	p. 106
Linear Response	p. 107
Approximations	p. 111
Implementation and Basis Sets	p. 112
Density Matrix Approach	p. 112
Basis Sets	p. 113
Convergence for Naphthalene	p. 114
Double-Zeta Basis Sets	p. 114
Polarization Functions	p. 114
Triple-Zeta Basis Sets	p. 116
Diffuse Functions	p. 117
Resolution of the Identity	p. 117
Summary	p. 117
Performance	p. 118
Example: Naphthalene Results	p. 118
Influence of the Ground-State Potential	p. 120
Analyzing the Influence of the XC Kernel	p. 124
Errors in Potential vs. Kernel	p. 125
Understanding Linear Response TDDFT	p. 126
Atoms as a Test Case	p. 127
Quantum Defect	p. 128
Testing TDDFT	p. 131
Saving Standard Functionals	p. 132
Electron Scattering	p. 135
Beyond Standard Functionals	p. 136
Double Excitations	p. 136
Polymers	p. 137
Solids	p. 137
Charge Transfer	p. 138
Other Topics	p. 139
Ground-State XC Energy	p. 139
Strong Fields	p. 141
Electron Transport	p. 143
Summary	p. 146
Acknowledgments	p. 147
References	p. 147
Computing Quantum Phase Transitions	p. 167
Preamble: Motivation and History	p. 167
Phase Transitions and Critical Behavior	p. 169
Landau Theory	p. 169
Scaling and the Renormalization Group	p. 171
Finite-Size Scaling	p. 173
Quenched Disorder	p. 174
Quantum vs. Classical Phase Transitions	p. 176
How Important Is Quantum Mechanics?	p. 176
Quantum Scaling and Quantum-to-Classical Mapping	p. 179
Beyond the Landau-Ginzburg-Wilson Paradigm	p. 180
Impurity Quantum Phase Transitions	p. 181
Quantum Phase Transitions: Computational Challenges	p. 182
Classical Monte Carlo Approaches	p. 184
Method: Quantum-to-Classical Mapping and Classical Monte Carlo Methods	p. 184
Transverse-Field Ising Model	p. 184
Bilayer Heisenberg Quantum Antiferromagnet	p. 187
Dissipative Transverse-Field Ising Chain	p. 189
Diluted Bilayer Quantum Antiferromagnet	p. 191
Random Transverse-Field Ising Model	p. 194
Dirty Bosons in Two Dimensions	p. 196
Quantum Monte Carlo Approaches	p. 198
World-Line Monte Carlo	p. 199
Stochastic Series Expansion	p. 200
Spin1/2 Quantum Heisenberg Magnet	p. 201
Bilayer Heisenberg Quantum Antiferromagnet	p. 204
Diluted Heisenberg Magnets	p. 205
Superfluid-Insulator Transition in an Optical Lattice	p. 207
Fermions	p. 210
Other Methods and Techniques	p. 211
Summary and Conclusions	p. 214
Acknowledgments	p. 215
References	p. 215
Real-Space and Multigrid Methods in Computational Chemistry	p. 223
Introduction	p. 223
Physical Systems: Why Do We Need Multiscale Methods?	p. 224
Why Real Space?	p. 227
Real-Space Basics	p. 229
Equations to Be Solved	p. 229
Finite-Difference Representations	p. 232
Finite-Element Representations	p. 233
Iterative Updates of the Functions, or Relaxation	p. 235
What Are the Limitations of Real-Space Methods on a Single Fine Grid?	p. 236
Multigrid Methods	p. 238
How Does Multigrid Overcome Critical Slowing Down?	p. 238
Full Approximations Scheme (FAS) Multigrid, and Full Multigrid (FMG)	p. 238
Eigenvalue Problems	p. 244
Multigrid for the Eigenvalue Problem	p. 244
Self-Consistency	p. 245
Linear Scaling for Electronic Structure?	p. 246
Other Nonlinear Problems: The Poisson-Boltzmann and Poisson-Nernst-Planck Equations	p. 248
Poisson-Boltzmann Equation	p. 248
Poisson-Nernst-Planck (PNP) Equations for Ion Transport	p. 250
Some Advice on Writing Multigrid Solvers	p. 253
Applications of Multigrid Methods in Chemistry, Biophysics, and Materials Nanoscience	p. 254
Electronic Structure	p. 255
Electrostatics	p. 262
Transport Problems	p. 266
Existing Real-Space and Multigrid Codes	p. 268
Electronic Structure	p. 269
Electrostatics	p. 269
Transport	p. 270
Some Speculations on the Future	p. 270
Chemistry and Physics: When Shall the Twain Meet?	p. 270
Elimination of Molecular Orbitals?	p. 271
Larger Scale DFT, Electrostatics, and Transport	p. 271
Reiteration of "Why Real Space?"	p. 272
Acknowledgments	p. 272
References	p. 273
Hybrid Methods for Atomic-Level Simulations Spanning Multiple-Length Scales in the Solid State	p. 287
Introduction	p. 287
General Remarks about Hybrid Methods	p. 291
Complete-Spectrum Hybrid Methods	p. 292
About this Review	p. 293
Atomistic/Continuum Coupling	p. 293
Zero-Temperature Equilibrium Methods	p. 293
Finite-Temperature Equilibrium Methods	p. 311
Dynamical Methods	p. 316
Classical/Quantum Coupling	p. 337
Static and Semistatic Methods	p. 337
Dynamics Methodologies	p. 344
Conclusions: The Outlook	p. 351
Appendix: A List of Acronyms	p. 352
References	p. 354
Extending the Time Scale in Atomically Detailed Simulations	p. 367
Introduction	p. 367
The Verlet Method	p. 367
Molecular Dynamics Potential	p. 369
Multiple Time Steps	p. 371
Reaction Paths	p. 371
Multiple Time-Step Methods	p. 372
Splitting the Force	p. 373
Numerical Integration with Force Splitting: Extrapolation vs. Impulse	p. 374
Fundamental Limitation on Size of MTS Methods	p. 376
Langevin Stabilization	p. 377
Further Challenges and Recent Advances	p. 378
An MTS Tutorial	p. 379
Extending the Time Scale: Path Methodologies	p. 385
Transition Path Sampling	p. 385
Maximization of the Diffusive Flux (MaxFlux)	p. 387
Discrete Path Sampling and String Method	p. 388
Optimization of Action	p. 390
Boundary Value Formulation in Length	p. 391
Use of SDEL to Compute Reactive Trajectories: Input Parameters, Initial Guess, and Parallelization Protocol	p. 397
Applications of the Stochastic Difference Equation in Length	p. 400
Recent Advances and Challenges	p. 401
Conclusion	p. 403
Appendix: MATLAB Scripts for the MTS Tutorial	p. 404
Acknowledgment	p. 413
References	p. 413
Atomistic Simulation of Ionic Liquids	p. 421
Introduction	p. 421
Short (Pre)History of Ionic Liquid Simulations	p. 427
Earliest Ionic Liquid Simulations	p. 430
More Systems and Refined Models	p. 437
Force Fields and Properties of Ionic Liquids Having Dialkylimidazolium Cations	p. 438
Force Fields and Properties of Other Ionic Liquids	p. 442
Solutes in Ionic Liquids	p. 446
Implications of Slow Dynamics when Computing Transport Properties	p. 455
Computing Self-Diffusivities, Viscosities, Electrical Conductivities, and Thermal Conductivities for Ionic Liquids	p. 461
Nonequilibrium Methods for Computing Transport Properties	p. 470
Coarse-Grained Models	p. 474
Ab Initio Molecular Dynamics	p. 477
How to Carry Out Your Own Ionic Liquid Simulations	p. 479
What Code?	p. 480
Force Fields	p. 483
Data Analysis	p. 483
Operating Systems and Parallel Computing	p. 484
Summary and Outlook	p. 485
Acknowledgments	p. 486
References	p. 486
Author Index	p. 495
Subject Index	p. 523
Table of Contents provided by Ingram. All Rights Reserved.

Please wait while the item is added to your bag...

FREE SHIPPING

Rent More, Save More! Use code: BBRENTAL

5% off 1 book, 7% off 2 books, 10% off 3+ books

Reviews in Computational Chemistry, Volume 26

Summary

Author Biography

Table of Contents

Supplemental Materials

FREE SHIPPING

Rent More, Save More! Use code: BBRENTAL

5% off 1 book, 7% off 2 books, 10% off 3+ books

Reviews in Computational Chemistry, Volume 26

Summary

Author Biography

Table of Contents

Supplemental Materials

Digital License