Analysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series

Abstract:

Relations between the quantum mechanical and density functional theory definitions for exchange, exchange-correlation and correlation energy components are discussed. Highly accurate calculations of these quantities are provided for the He, Li and Be isoelectronic series (involving first-row atoms). The possibility of approximating the DFT correlation energy by means of a functional depending on just the Hartree-Fock density is also explored for these isoelectronic series. (C) 2000 Elsevier Science B.V.

Año de publicación:

2000

Keywords:

• Isoelectronic series
• Exchange-correlation functionals
• Correlation energy
• density functional theory

Fuente:

scopus