Mathematical aspects of the LCAO MO first order density function. III: A general localization procedure

DOI10.1007/s10910-007-9242-xzbMath1255.81239OpenAlexW2034161821WikidataQ62511219 ScholiaQ62511219MaRDI QIDQ937650

Patrick Bultinck, Ramon Carbó-Dorca

Publication date: 15 August 2008

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-007-9242-x

zbMATH Keywords

elementary Jacobi rotationsMO localizationMO theoryMO unitary transformationsone electron operators

Mathematics Subject Classification ID

Atomic physics (81V45) Molecular physics (81V55)

Related Items (2)

Mathematical aspects of the LCAO MO first order density function. V: Centroid shifting of MO shape functions basis set, properties and applications ⋮ Mathematical aspects of the LCAO MO first order density function. IV: A discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)

Cites Work

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• Mathematical aspects of the LCAO MO first order density function. I: Atomic partition, metric structure and practical applications
• Mathematical aspects of the LCAO MO first order density function. II: Relationships between density functions
• Localized Atomic and Molecular Orbitals

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