On density function coordinate matrix

DOI10.1007/S10910-013-0186-ZMaRDI QIDQ364662zbMATH OpenOpenAlexWikidataFDO

Authors R. Carbó-Dorca

Publication date 9 September 2013

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

Full work available at URL https://doi.org/10.1007/s10910-013-0186-z

zbMATH Keywords

density matrixdensity functionbasis setscharge and bond order matrixdensity function coordinate matrixdensity function coordinatesLCAO-MO

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Quantum state spaces, operational and probabilistic concepts (81P16)

Recommendations

• Mathematical aspects of the LCAO MO first order density function. II: Relationships between density functions
• Mathematical aspects of the LCAO MO first order density function. I: Atomic partition, metric structure and practical applications
• First-order density matrix as a functional of the ground-state electron density for harmonic confinement of two electrons which also interact harmonically
• Reduced density matrices. Coulson's challenge
• Deformations of density functions in molecular quantum chemistry

Cites work

• A general procedure to obtain quantum mechanical charge and bond order molecular parameters
• 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
• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• Quantum mechanical basis for Mulliken population analysis

Cited in

(5)

• Variational principle, Hohenberg-Kohn theorem, and density function origin shifts
• A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg's uncertainty relation
• On the nature of the collective quantum mechanical description of molecular atoms and bonds
• Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born-Oppenheimer approximation
• Mathematical aspects of the LCAO MO first order density function. II: Relationships between density functions

This page was built for publication: On density function coordinate matrix

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q364662)