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)

Recommendations

• From atoms to crystals: a mathematical journey
• A general approach for multiconfiguration methods in quantum molecular chemistry
• scientific article; zbMATH DE number 2152892
• Computational chemistry from the perspective of numerical analysis

Cites work

• scientific article; zbMATH DE number 3145904 (Why is no real title available?)
• scientific article; zbMATH DE number 3171919 (Why is no real title available?)
• scientific article; zbMATH DE number 4150806 (Why is no real title available?)
• scientific article; zbMATH DE number 4048276 (Why is no real title available?)
• scientific article; zbMATH DE number 4094009 (Why is no real title available?)
• scientific article; zbMATH DE number 17412 (Why is no real title available?)
• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• scientific article; zbMATH DE number 3483022 (Why is no real title available?)
• scientific article; zbMATH DE number 3491650 (Why is no real title available?)
• scientific article; zbMATH DE number 708792 (Why is no real title available?)
• scientific article; zbMATH DE number 1151368 (Why is no real title available?)
• scientific article; zbMATH DE number 811898 (Why is no real title available?)
• scientific article; zbMATH DE number 884932 (Why is no real title available?)
• scientific article; zbMATH DE number 3895476 (Why is no real title available?)
• A Nonlinear Elliptic System Arising in Electron Density Theory
• A ecessary and Sufficient Condition for The Stability of General molecular Systems
• A general approach for multiconfiguration methods in quantum molecular chemistry
• Binding of atoms and stability of molecules in hartree and thomas-fermi type theories.
• Binding of atoms and stability of molecules in hartree and thomas-fermi type theories.
• Binding of atoms and stability of molecules in hartree and thomas—fermi type theories
• Convergent iterative methods for the Hartree eigenproblem
• Diffusion equation method of global minimization: Performance for standard test functions
• Numerical Solution of the Schrödinger Equation in a Wavelet Basis for Hydrogen-like Atoms
• On the spin polarized thomas-fermi model with the fermi-amaldi correction
• Solutions of Hartree-Fock equations for Coulomb systems
• Some results on the Thomas-Fermi-Dirac-von Weizsäcker model
• Stationary solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac equations
• The Thomas-Fermi theory of atoms, molecules and solids
• The concentration-compactness principle in the calculus of variations. The locally compact case. I
• The stability of matter: from atoms to stars
• Thomas-Fermi theory with magnetic fields and the Fermi-Amaldi correction
• Thomas-fermi and related theories of atoms and molecules
• Universality in the Thomas-Fermi-von Weizsäcker model of atoms and molecules

Cited in

(18)

• Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
• Shape and topology optimization for maximum probability domains in quantum chemistry
• A general approach for multiconfiguration methods in quantum molecular chemistry
• Convergence of algorithms for Hartree-Fock models in quantum chemistry
• A mathematical programming formulation for the Hartree-Fock problem on open-shell systems
• scientific article; zbMATH DE number 2152892 (Why is no real title available?)
• Mathscape and molecular integrals
• scientific article; zbMATH DE number 2086605 (Why is no real title available?)
• Mathematical problems of nuclear configuration averaging
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• What mathematicians know about the solutions of Schrödinger-Coulomb Hamiltonian: Should chemists care?
• INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE
• Mathematical remarks on the optimized effective potential problem.
• Two applications of the divide \(\&\) conquer principle in the molecular sciences
• Energy bands for finite two-dimensional systems in a quantised magnetic field: the symmetry of the model
• From atoms to crystals: a mathematical journey
• Compactness of molecular reaction paths in quantum mechanics
• Using sticker to solve the 3-dimensional matching problem in molecular supercomputers

This page was built for publication: Computing a molecule: A mathematical viewpoint

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1381241)