9780841234031

Combines the two applications of density-functional theory, electronic structure and statistical mechanics, in one forum. Discusses how density- functional theory is used by quantum chemists and solid-state physicists to calculate electronic structures. Presents the use of density-functional theory in the study of phase transition and in homogeneous fluids by statistical mechanics. Emphasizes both state-of-the-art techniques in areas of application and methodology development.

Preface
Density-Functional Methods in Chemistry: An Overview	p. 1
Effective One-Electron Potential in the Kohn-Sham Molecular Orbital Theory	p. 20
Conventional Quantum Chemical Correlation Energy versus Density-Functional Correlation Energy	p. 42
Ab Initio Molecular Dynamics with the Projector Augmented Wave Method	p. 54
A Gaussian Implementation of Yang's Divide-and-Conquer Density-Functional Theory Approach	p. 70
Direct Ab Initio Dynamics Methods for Calculating Thermal Rates of Polyatomic Reactions	p. 85
Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy	p. 105
Polymers and Muffin-Tin Orbitals	p. 114
Structures and Interaction Energies of Mixed Dimers of NH[subscript 3], H[subscript 2]O, and HF by Hartree-Fock, Moller-Plesset, and Density-Functional Methodologies	p. 131
Free Energy Perturbation Calculations Within Quantum Mechanical Methodologies	p. 142
Analytic Second Derivatives of Molecular Energies: Density-Functional Implementation of Perturbations Due to Nuclear Displacements	p. 154
Decay of Correlations in Bulk Fluids and at Interfaces: A Density-Functional Perspective	p. 166
Expanded Density Functionals	p. 185
Geometrically Based Density-Functional Theory for Confined Fluids of Asymmetric ("Complex") Molecules	p. 198
Density-Functional Theory for Nonuniform Polyatomic Fluids	p. 212
A Density-Functional Approach to Investigation of Solid-Fluid Interfacial Properties	p. 229
Inhomogeneous Rotational Isomeric State Polyethylene and Alkane Systems	p. 246
Density Functionals for Polymers at Surfaces	p. 261
Weighted Density Approximation for Polymer Melts	p. 274
Density-Functional Theory of Quantum Freezing and the Helium Isotopes	p. 286
Freezing of Colloidal Simple Fluids	p. 297
Density-Functional Theory from h = 0 to 1: Recent Classical and Quantum Applications to Aluminum Siting in Zeolites and the Freezing of Simple Fluids	p. 311
The Calculation of NMR Parameters by Density-Functional Theory: An Approach Based on Gauge Including Atomic Orbitals	p. 328
Hybrid Hartree-Fock Density-Functional Theory Functionals: The Adiabatic Connection Method	p. 342
Copper Corrosion Mechanisms of Organopolysulfides	p. 368
A Fast Density-Functional Method for Chemistry	p. 388
Density-Functional Calculations of Radicals and Diradicals	p. 402
Density-Functional Approches for Molecular and Materials Design	p. 423
Density-Functional Theory Studies on Beryllium Metal Fragments of 81, 87, and 93 Atoms	p. 435
Local and Gradient-Corrected Density Functionals	p. 453
Author Index	p. 463
Affiliation Index	p. 463
Subject Index	p. 464
Table of Contents provided by Blackwell. All Rights Reserved.

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Chemical Applications of Density-Functional Theory

0841234035

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