Computing a molecule: A mathematical viewpoint

DOI10.1023/A:1019197613932MaRDI QIDQ1381241zbMATH OpenOpenAlexFDO

Authors Mireille Defranceschi, Claude Le Bris

Publication date 22 June 1998

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

Full work available at URL https://doi.org/10.1023/a:1019197613932

zbMATH Keywords

quantum chemistryoverviewHartree-Fock type modelsThomas-Fermi type models

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Computational methods for problems pertaining to biology (92-08) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited in

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• scientific article; zbMATH DE number 2086605 (Why is no real title available?)
• INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE
• Compactness of molecular reaction paths in quantum mechanics
• Energy bands for finite two-dimensional systems in a quantised magnetic field: the symmetry of the model
• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations In nanostructures
• From atoms to crystals: a mathematical journey
• What mathematicians know about the solutions of Schrödinger-Coulomb Hamiltonian: Should chemists care?
• Mathematical problems of nuclear configuration averaging
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Mathematical remarks on the optimized effective potential problem.
• Two applications of the divide \(\&\) conquer principle in the molecular sciences
• A general approach for multiconfiguration methods in quantum molecular chemistry
• Shape and topology optimization for maximum probability domains in quantum chemistry
• Mathscape and molecular integrals
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• Using sticker to solve the 3-dimensional matching problem in molecular supercomputers
• Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
• A mathematical programming formulation for the Hartree-Fock problem on open-shell systems
• Convergence of algorithms for Hartree-Fock models in quantum chemistry

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