Mathematical aspects of the LCAO MO first order density function. V: Centroid shifting of MO shape functions basis set, properties and applications

DOI10.1007/S10910-012-0083-XzbMath1447.81206OpenAlexW2158704788WikidataQ62511122 ScholiaQ62511122MaRDI QIDQ1936976

Ramon Carbó-Dorca

Publication date: 11 February 2013

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

Full work available at URL: https://doi.org/10.1007/s10910-012-0083-x

zbMATH Keywords

SCF theorydensity function (DF)atomic shell approximation DFionization potentialsMO centroid shifted ShFMO shape functions (ShF)MO ShF centroid

Mathematics Subject Classification ID

Atomic physics (81V45) Molecular physics (81V55) Computational density functional analysis in statistical mechanics (82M36)

Related Items (9)

A study on the centroid vector of a polyhedron ⋮ Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment ⋮ On the nature of the collective quantum mechanical description of molecular atoms and bonds ⋮ Completely soft molecular electrostatic potentials (CoSMEP) and total density functions ⋮ Multimolecular polyhedra and QSPR ⋮ Least squares estimation of unknown molecular properties and quantum QSPR fundamental equation ⋮ A theorem on the Gram matrix of a polyhedron ⋮ Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index ⋮ Variational principle, Hohenberg-Kohn theorem, and density function origin shifts

Cites Work

• Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
• 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)
• Diagonal coefficient representation of density functions and quantum similarity measures
• Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons
• 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. I: Atomic partition, metric structure and practical applications
• Mathematical aspects of the LCAO MO first order density function. II: Relationships between density functions

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