Generalization of internal Density Functional Theory and Kohn-Sham scheme to multicomponent systems, and link with traditional DFT

Abstract

We generalize the recently developped "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 (as molecules where the nuclei are treated explicitely, atomic nuclei and mix of 3He and 4He 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 molecules, which permits among other to clarify the approximations that underly traditional DFT.

20 pages, 46 references

References in corpus (7)

• Intrinsic-Density Functionals
• Density functional theory and Kohn-Sham scheme for self-bound systems
• Density functional theory for self-bound systems
• Existence of a Density Functional for an Intrinsic State
• On the exact treatment of Time Dependent Self-Interaction Correction
• Scalar Nature of the Nuclear Density Functional
• Time-dependent Internal DFT formalism and Kohn-Sham scheme

Cited by in corpus (12)

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• A Minimal Nuclear Energy Density Functional
• Effective density functionals beyond mean field
• From homogeneous matter to finite nuclei: Role of the effective mass
• Properties of exotic nuclei and their linkage to the nucleonic interaction
• Two-component density functional theory for muonic molecules: Inclusion of the electron-positive muon correlation functional
• A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches
• Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo
• Quantifying errors of the electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system
• Density Functional Theory with Spatial-Symmetry Breaking and Configuration Mixing
• An alternate well-founded way to treat the center-of-mass correlations: use of a local center-of-mass correlations potential
• Effective electronic-only Kohn-Sham equations for the muonic molecules