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Density Functional Theory in Quantum Chemistry

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...

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Détails bibliographiques
Cote:Libro Electrónico
Auteur principal: Tsuneda, Takao (Auteur)
Collectivité auteur: SpringerLink (Online service)
Format: Électronique eBook
Langue:Inglés
Publié: Tokyo : Springer Japan : Imprint: Springer, 2014.
Édition:1st ed. 2014.
Sujets:
Accès en ligne:Texto Completo
Table des matières:
  • Quantum Chemistry
  • Hartree-Fock method
  • Electron correlation
  • Kohn-Sham method
  • Exchange-correlation functionals
  • Corrections for functionals
  • Orbital energy
  • Appendix: Fundamental Conditions.