Constrained mechanics for the dynamical simulated annealing of Coulomb systems

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.