Density Functional Theory in Quantum Chemistry

• Main Author: Tsuneda, Takao (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Tokyo : Springer Japan : Imprint: Springer, 2014.
• Subjects: Chemistry.; Chemistry, Physical and theoretical.; Physics.; Solid state physics.; Theoretical and Computational Chemistry.; Theoretical, Mathematical and Computational Physics.; Solid State Physics.

In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodolog...

Table of Contents:

• Quantum Chemistry
• Hartree-Fock method
• Electron correlation
• Kohn-Sham method
• Exchange-correlation functionals
• Corrections for functionals
• Orbital energy
• Appendix: Fundamental Conditions.