Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 26

Name: Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 26
Brand: Wiley-VCH
Price: 206.99 EUR
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Kenny B. Lipkowitz Tom Cundari Donald B. Boyd(Herausgeber*in)

Wiley-VCH (Verlag)

2. Auflage

Erschienen am 24. November 2008

446 Seiten

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Inhalt

Intro
Reviews in Computational Chemistry Volume 26
Preface
Contents
Contributors
Contributors to Previous Volumes
1. Computations of Noncovalent p Interactions
Introduction
Challenges for Computing p Interactions
Electron Correlation Problem
Basis Set Problem
Basis Set Superposition Errors and the Counterpoise Correction
Additive Basis/Correlation Approximations
Reducing Computational Cost
Truncated Basis Sets
Pauling Points
Resolution of the Identity and Local Correlation Approximations
Spin-Component-Scaled MP2
Explicitly Correlated R12 and F12 Methods
Density Functional Approaches
Semiempirical Methods and Molecular Mechanics
Analysis Using Symmetry-Adapted Perturbation Theory
Concluding Remarks
Appendix: Extracting Energy Components from the SAPT2006 Program
Acknowledgments
References
2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters
Introduction and Scope
Clusters and Weak Noncovalent Interactions
Computational Methods
Weak Noncovalent Interactions
Historical Perspective
Some Notes about Terminology
Fundamental Concepts: A Tutorial
Model Systems and Theoretical Methods
Rigid Monomer Approximation
Supermolecular Dissociation and Interaction Energies
Counterpoise Corrections for Basis Set Superposition Error
Two-Body Approximation and Cooperative/Nonadditive Effects
Size Consistency and Extensivity of the Energy
Summary of Steps in Tutorial
High-Accuracy Computational Strategies
Primer on Electron Correlation
Primer on Atomic Orbital Basis Sets
Scaling Problem
Estimating E(int) at the CCSD(T) CBS Limit: Another Tutorial
Accurate Potential Energy Surfaces
Less Demanding Computational Strategies
Second-Order Møller-Plesset Perturbation Theory
Density Functional Theory
Guidelines
Other Computational Issues
Basis Set Superposition Error and Counterpoise Corrections
Beyond Interaction Energies: Geometries and Vibrational Frequencies
Concluding Remarks
Acknowledgments
References
3. Excited States from Time-Dependent Density Functional Theory
Introduction
Overview
Ground-State Review
Formalism
Approximate Functionals
Basis Sets
Time-Dependent Theory
Runge-Gross Theorem
Kohn-Sham Equations
Linear Response
Approximations
Implementation and Basis Sets
Density Matrix Approach
Basis Sets
Convergence for Naphthalene
Double-Zeta Basis Sets
Polarization Functions
Triple-Zeta Basis Sets
Diffuse Functions
Resolution of the Identity
Summary
Performance
Example: Naphthalene Results
Influence of the Ground-State Potential
Analyzing the Influence of the XC Kernel
Errors in Potential vs. Kernel
Understanding Linear Response TDDFT
Atoms as a Test Case
Quantum Defect
Testing TDDFT
Saving Standard Functionals
Electron Scattering
Beyond Standard Functionals
Double Excitations
Polymers
Solids
Charge Transfer
Other Topics
Ground-State XC Energy
Strong Fields
Electron Transport
Summary
Acknowledgments
References
4. Computing Quantum Phase Transitions
Preamble: Motivation and History
Phase Transitions and Critical Behavior
Landau Theory
Scaling and the Renormalization Group
Finite-Size Scaling
Quenched Disorder
Quantum vs. Classical Phase Transitions
How Important Is Quantum Mechanics?
Quantum Scaling and Quantum-to-Classical Mapping
Beyond the Landau-Ginzburg-Wilson Paradigm
Impurity Quantum Phase Transitions
Quantum Phase Transitions: Computational Challenges
Classical Monte Carlo Approaches
Method: Quantum-to-Classical Mapping and Classical Monte Carlo Methods
Transverse-Field Ising Model
Bilayer Heisenberg Quantum Antiferromagnet
Dissipative Transverse-Field Ising Chain
Diluted Bilayer Quantum Antiferromagnet
Random Transverse-Field Ising Model
Dirty Bosons in Two Dimensions
Quantum Monte Carlo Approaches
World-Line Monte Carlo
Stochastic Series Expansion
Spin-½ Quantum Heisenberg Magnet
Bilayer Heisenberg Quantum Antiferromagnet
Diluted Heisenberg Magnets
Superfluid-Insulator Transition in an Optical Lattice
Fermions
Other Methods and Techniques
Summary and Conclusions
Acknowledgments
References
5. Real-Space and Multigrid Methods in Computational Chemistry
Introduction
Physical Systems: Why Do We Need Multiscale Methods?
Why Real Space?
Real-Space Basics
Equations to Be Solved
Finite-Difference Representations
Finite-Element Representations
Iterative Updates of the Functions, or Relaxation
What Are the Limitations of Real-Space Methods on a Single Fine Grid?
Multigrid Methods
How Does Multigrid Overcome Critical Slowing Down?
Full Approximations Scheme (FAS) Multigrid, and Full Multigrid (FMG)
Eigenvalue Problems
Multigrid for the Eigenvalue Problem
Self-Consistency
Linear Scaling for Electronic Structure?
Other Nonlinear Problems: The Poisson-Boltzmann and Poisson-Nernst-Planck Equations
Poisson-Boltzmann Equation
Poisson-Nernst-Planck (PNP) Equations for Ion Transport
Some Advice on Writing Multigrid Solvers
Applications of Multigrid Methods in Chemistry, Biophysics, and Materials Nanoscience
Electronic Structure
Electrostatics
Transport Problems
Existing Real-Space and Multigrid Codes
Electronic Structure
Electrostatics
Transport
Some Speculations on the Future
Chemistry and Physics: When Shall the Twain Meet?
Elimination of Molecular Orbitals?
Larger Scale DFT, Electrostatics, and Transport
Reiteration of "Why Real Space?
Acknowledgments
References
6. Hybrid Methods for Atomic-Level Simulations Spanning Multiple-Length Scales in the Solid State
Introduction
General Remarks about Hybrid Methods
Complete-Spectrum Hybrid Methods
About this Review
Atomistic/Continuum Coupling
Zero-Temperature Equilibrium Methods
Finite-Temperature Equilibrium Methods
Dynamical Methods
Classical/Quantum Coupling
Static and Semistatic Methods
Dynamics Methodologies
Conclusions: The Outlook
Appendix: A List of Acronyms
References
7. Extending the Time Scale in Atomically Detailed Simulations
Introduction
The Verlet Method
Molecular Dynamics Potential
Multiple Time Steps
Reaction Paths
Multiple Time-Step Methods
Splitting the Force
Numerical Integration with Force Splitting: Extrapolation vs. Impulse
Fundamental Limitation on Size of MTS Methods
Langevin Stabilization
Further Challenges and Recent Advances
An MTS Tutorial
Extending the Time Scale: Path Methodologies
Transition Path Sampling
Maximization of the Diffusive Flux (MaxFlux)
Discrete Path Sampling and String Method
Optimization of Action
Boundary Value Formulation in Length
Use of SDEL to Compute Reactive Trajectories: Input Parameters, Initial Guess, and Parallelization Protocol
Applications of the Stochastic Difference Equation in Length
Recent Advances and Challenges
Conclusion
Appendix: MATLAB Scripts for the MTS Tutorial
Acknowledgment
References
8. Atomistic Simulation of Ionic Liquids
Introduction
Short (Pre)History of Ionic Liquid Simulations
Earliest Ionic Liquid Simulations
More Systems and Refined Models
Force Fields and Properties of Ionic Liquids Having Dialkylimidazolium Cations
Force Fields and Properties of Other Ionic Liquids
Solutes in Ionic Liquids
Implications of Slow Dynamics when Computing Transport Properties
Computing Self-Diffusivities, Viscosities, Electrical Conductivities, and Thermal Conductivities for Ionic Liquids
Nonequilibrium Methods for Computing Transport Properties
Coarse-Grained Models
Ab Initio Molecular Dynamics
How to Carry Out Your Own Ionic Liquid Simulations
What Code?
Force Fields
Data Analysis
Operating Systems and Parallel Computing
Summary and Outlook
Acknowledgments
References
Author Index
Subject Index

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