Constrained mechanics for the dynamical simulated annealing of Coulomb systems

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1 Citation (Scopus)


The energy expression for many-electron systems is rewritten by applying a Gaussian transformation to the two-body matrix elements of the Coulomb interaction. The resulting field theory is treated as a classical dynamical system leading to a set of equations of motion. This treatment of the quantum manyparticle problem allows for a common formulation of ab initio Molecular Dynamics simulations and the microcanonical approach to lattice field theories. Solution of the Hartree-Fock equations or optimization of the single particle basis used in a configuration interaction expansion can be obtained by the method within an ab initio Molecular Dynamics framework.

Original languageEnglish
Pages (from-to)363-373
Number of pages11
JournalTheoretica Chimica Acta
Issue number5
Publication statusPublished - Jul 1994
Externally publishedYes


  • Ab initio Molecular Dynamics
  • Many-Electron theory
  • Optimization

ASJC Scopus subject areas

  • Chiropractics


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