Modern Density Functional Theory : A Tool for

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool fo r chemistry. This book covers the theoretical principles of DFT, and d etails its application to several contemporary problems. All current t echniques are covered, many are critically assessed, and some proposal s for the future are reviewed. The book demonstrates that DFT is a pra ctical solution to the problems standard ab initio methods have with c hemical accuracy.

An Introduction to Density Functional Theory in Chemistry	p. 1
Semilocal Density Functionals for Exchange and Correlation: Theory and Applications	p. 29
The Local Scaling Version of Density Functional Theory: A Practical Method for Rigorous Calculations of Many-Electron Systems	p. 75
Towards a Practical Algorithm for Large Molecule Calculations	p. 125
Symmetry and Density-Functional Exchange and Correlation	p. 151
Development, Implementation and Applications of Efficient Methodologies for Density Functional Calculations	p. 169
DMol, a Standard Tool for Density Functional Calculations: Review and Advances	p. 221
Constrained Optimization Procedure for Finding Transition States and Reaction Pathways in the Framework of Gaussian Based Density Functional Method: the Case of Isomerization Reactions	p. 255
The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory	p. 273
Density Functional Theory and Transition Metal Oxides	p. 349
Density Functional Studies of Decomposition Processes of Energetic Molecules	p. 371
Density Functional Theory: Further Applications	p. 383
Index	p. 403
Table of Contents provided by Blackwell. All Rights Reserved.

What is included with this book?

The New copy of this book will include any supplemental materials advertised. Please check the title of the book to determine if it should include any access cards, study guides, lab manuals, CDs, etc.

The Used, Rental and eBook copies of this book are not guaranteed to include any supplemental materials. Typically, only the book itself is included. This is true even if the title states it includes any access cards, study guides, lab manuals, CDs, etc.

FREE SHIPPING

Amazon no longer offers textbook rentals. We do!

Modern Density Functional Theory : A Tool for Chemistry

Summary

Table of Contents

Supplemental Materials