Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory

Journal Article · Tue Nov 15 00:00:00 EST 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.84.052113· OSTI ID:22093460

Messud, Jeremie ^[1]

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1. Universite Bordeaux, CNRS/IN2P3, Centre d'Etudes Nucleaires de Bordeaux Gradignan, UMR5797, F-33175 Gradignan (France) and Conseil Regional d'Aquitaine, F-33077 Bordeaux (France)

We generalize the recently developed ''internal'' density-functional theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (such as molecular systems where the nuclei are treated explicitly, atomic nuclei and mixtures of {sup 3}He and {sup 4}He droplets), where the fundamental translational symmetry has been treated correctly. The main difference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. A large part of the paper is dedicated to the application to molecular systems, which permits us to clarify the approximations that underly traditional DFT.

• OSTI ID: 22093460
• Journal Information: Physical Review. A, Vol. 84, Issue 5; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
ATOMS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
DROPLETS
HELIUM 3
HELIUM 4
MIXTURES
MOLECULES
SYMMETRY