Recent advances in density functional methods. Part II /

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Chong, Delano P. (Delano Pun), 1936-
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Singapore ; London : World Scientific, ©1997.
Colección:Recent advances in computational chemistry ; vol. 1.
Temas:
Density functionals.
Quantum chemistry.
Electronic structure.
Fonctionnelles densité.
Chimie quantique.
Structure électronique.
SCIENCE > Chemistry > Physical & Theoretical.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 1. On the calculation of energies and optimised geometries from exchange-correlation potentials / D.J. Tozer and N.C. Handy
  • 2. A grid-free implementation of density functional theory / J.E. Almlof and Y.C. Zheng
  • 3. Continuum dielectric models for the solvent and density functional theory: the state-of-the art / G.D. Luca [and others]
  • 4. On the calculation of multiplets / C.A. Daul, K.G. Doclo and A.C. Stuckl
  • 5. Structural and dynamical features of hydrogen bonds from conventional and hybrid density functional methods / C. Adamo and V. Barone
  • 6. Chemistry by density functional theory / C.W. Bauschlicher [and others]
  • 7. The self-interaction corrected local density approximation method / M.A. Whitehead.

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