DEFORMATIONS OF DENSITY-FUNCTIONS IN MOLECULAR QUANTUM-CHEMISTRY

We generalize the use of the local scaling transformation developed by E. S. Kryachko and E. V. Ludena to molecules in order to deform densi ty functions. The connection with the Jacobian problem is clearly made , and we solve that problem using a formalism introduced by J. Moser. As a consequence, we can control the density information contained in a wave function, in some sense, at the same time as we keep particular regularity and behavior assumptions in the wave function (in particul ar concerning the symmetries of the wave function). The principal aim of the paper is to develop a correct mathematical background for furth er utilization in connection with density functional theory. Theoretic al implications and numerical aspects are also discussed. (C) 1996 Ame rican Institute of Physics.