Recent progress in orbital-free density functional theory /

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This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional th...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Wesolowski, Tomasz A., Wang, Yan Alexander
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Hoboken, New Jersey : World Scientific, 2013.
Colección:Recent advances in computational chemistry ; v. 6.
Temas:
Density functionals.
Chemistry > Mathematics.
Atomic orbitals.
Fonctionnelles densité.
Orbitales atomiques.
SCIENCE > Chemistry > Physical & Theoretical.
Atomic orbitals
Chemistry > Mathematics
Density functionals
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang
  • 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang
  • 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March
  • 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others]
  • 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini
  • 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others]
  • 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman
  • 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou
  • 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin
  • 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher
  • 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer
  • 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko
  • 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site
  • 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site
  • 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski.

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