Developing density functional theory for Bose-Einstein condensates. The case of chemical bonding

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906737· OSTI ID:22390934

Putz, Mihai V., E-mail: [e-mail] ^[1]

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1. Laboratory of Physical and Computational Chemistry, Chemistry Department, West University of Timisoara, Str. Pestalozzi No. 16, 300115 Timisoara, Romania and Theoretical Physics Institute, Free University Berlin, Arnimallee 14, 14195 Berlin (Germany)

Since the nowadays growing interest in Bose-Einstein condensates due to the expanded experimental evidence on various atomic systems within optical lattices in weak and strong coupling regimes, the connection with Density Functional Theory is firstly advanced within the mean field framework at three levels of comprehension: the many-body normalization condition, Thomas-Fermi limit, and the chemical hardness closure with the inter-bosonic strength and universal Hohenberg-Kohn functional. As an application the traditional Heitler-London quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the non-linear Schrödinger (Gross-Pitaevsky) Hamiltonian; the results show that a two-fold energetic solution is registered either for bonding and antibonding states, with the bosonic contribution being driven by the square of the order parameter for the Bose-Einstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model.

• OSTI ID: 22390934
• Journal Information: AIP Conference Proceedings, Vol. 1642, Issue 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BOSE-EINSTEIN CONDENSATION
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
HAMILTONIANS
MANY-BODY PROBLEM
MATHEMATICAL SOLUTIONS
MEAN-FIELD THEORY
MOLECULES
NONLINEAR PROBLEMS
ORDER PARAMETERS
QUANTUM MECHANICS
SCHROEDINGER EQUATION
STRONG-COUPLING MODEL
THOMAS-FERMI MODEL
WAVE FUNCTIONS