Chapter 5. Density Functional Theory
Published Online: 25 APR 2002
DOI: 10.1002/0471220655.ch5
Copyright © 2001 John Wiley & Sons, Inc.
Book Title
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
Additional Information
How to Cite
Young, D. C. (2002) Density Functional Theory, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch5
Publication History
- Published Online: 25 APR 2002
- Published Print: 21 FEB 2001
ISBN Information
Print ISBN: 9780471333685
Online ISBN: 9780471220657
- Summary
- Chapter
Keywords:
- Kohn-Sham;
- LDA;
- LSDA;
- VWN;
- Xα;
- FMM;
- CFMM;
- BLYP;
- B3LYP;
- PW91;
- G96;
- P86;
- B96
Summary
Chapter five is devoted to density functional theory. The fundamental tenants of the theory are presented. The implementation of this theory is discussed, including linear scaling techniques. The merits of density functional techniques relative to one another and ab initio calculations are discussed.