Mathematical aspects of the LCAO MO first order density function. I: Atomic partition, metric structure and practical applications
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Publication:937651
DOI10.1007/S10910-007-9244-8zbMath1198.81209OpenAlexW1997002353WikidataQ62511212 ScholiaQ62511212MaRDI QIDQ937651
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/s10910-007-9244-8
quantum similarity measuresfirst order density functionMulliken populationsatomic basis setcomparison of two density functions on the same moleculeMinkowski density function partition
Related Items (4)
On density function coordinate matrix ⋮ 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. III: A general localization procedure ⋮ 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
- About some questions relative to the arbitrariness of signs: their possible consequences in matrix signatures definition and quantum chemical applications
- A mathematical discussion on density and shape functions, vector semispaces and related questions
- Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
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