Modern Density Functional Theory: A Tool For Chemistry

P. Politzer, Jorge M. Seminario

• Publisher: Elsevier Science
• Year: 1995
• Print ISBN: 9780444821713
• eBook ISBN: 9780080536705
• Topic: Physical Sciences
• Subtopic: Analytic Chemistry

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

Table of contents

• Front Cover
• Modern Density Functional Theory: A Tool for Chemistry
• Copyright Page
• Table of Contents
• Chapter 1. An Introduction to Density Functional Theory in Chemistry
• Chapter 2. Semilocal Density Functionals for Exchange and Correlation: Theory and Applications
• Chapter 3. The Local-Scaling Version of Density Functional Theory: A Practical Method for Rigorous Calculations of Many-Electron Systems
• Chapter 4. Towards a Practical Algorithm for Large Molecule Calculations
• Chapter 5. Symmetry and Density-Functional Exchange and Correlation
• Chapter 6. Development, Implementation and Applications of Efficient Methodologies for Density Functional Calculations
• Chapter 7. DMol, a Standard Tool for Density Functional Calculations: Review and Advances
• Chapter 8. Constrained Optimization Procedure for Finding Transition States and Reaction Pathways in the Framework of Gaussian Based Density Functional Method: the Case of Isomerization Reactions
• Chapter 9. The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory
• Chapter 10. Density Functional Theory and Transition Metal Oxides
• Chapter 11. Density Functional Studies of Decomposition Processes of Energetic Molecules
• Chapter 12. Density Functional Theory: Further Applications
• Index