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

摘要

We generalize the recently developed "internal" density-functional theory (DFT) and Kohn-Sham schemeto multicomponent systems. We obtain a general formalism, applicable for the description of multicomponentself-bound systems (such as molecular systems where the nuclei are treated explicitly, atomic nuclei and mixturesof ~3He and ~4He droplets), where the fundamental translational symmetry has been treated correctly. The maindifference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. Alarge part of the paper is dedicated to the application to molecular systems, which permits us to clarify theapproximations that underly traditional DFT.