Developing density functional theory for BoseEinstein condensates. The case of chemical bonding
Abstract
Since the nowadays growing interest in BoseEinstein 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 manybody normalization condition, ThomasFermi limit, and the chemical hardness closure with the interbosonic strength and universal HohenbergKohn functional. As an application the traditional HeitlerLondon quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the nonlinear Schrödinger (GrossPitaevsky) Hamiltonian; the results show that a twofold 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 BoseEinstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model.
 Authors:
 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)
 Publication Date:
 OSTI Identifier:
 22390934
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 38 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOSEEINSTEIN CONDENSATION; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; HAMILTONIANS; MANYBODY PROBLEM; MATHEMATICAL SOLUTIONS; MEANFIELD THEORY; MOLECULES; NONLINEAR PROBLEMS; ORDER PARAMETERS; QUANTUM MECHANICS; SCHROEDINGER EQUATION; STRONGCOUPLING MODEL; THOMASFERMI MODEL; WAVE FUNCTIONS
Citation Formats
Putz, Mihai V., Email: mvputz@cbg.uvt.ro. Developing density functional theory for BoseEinstein condensates. The case of chemical bonding. United States: N. p., 2015.
Web. doi:10.1063/1.4906737.
Putz, Mihai V., Email: mvputz@cbg.uvt.ro. Developing density functional theory for BoseEinstein condensates. The case of chemical bonding. United States. doi:10.1063/1.4906737.
Putz, Mihai V., Email: mvputz@cbg.uvt.ro. 2015.
"Developing density functional theory for BoseEinstein condensates. The case of chemical bonding". United States.
doi:10.1063/1.4906737.
@article{osti_22390934,
title = {Developing density functional theory for BoseEinstein condensates. The case of chemical bonding},
author = {Putz, Mihai V., Email: mvputz@cbg.uvt.ro},
abstractNote = {Since the nowadays growing interest in BoseEinstein 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 manybody normalization condition, ThomasFermi limit, and the chemical hardness closure with the interbosonic strength and universal HohenbergKohn functional. As an application the traditional HeitlerLondon quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the nonlinear Schrödinger (GrossPitaevsky) Hamiltonian; the results show that a twofold 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 BoseEinstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model.},
doi = {10.1063/1.4906737},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1642,
place = {United States},
year = 2015,
month = 1
}

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