O. Bokanowski et B. Grebert, UTILIZATION OF DEFORMATIONS IN MOLECULAR QUANTUM-CHEMISTRY AND APPLICATION TO DENSITY-FUNCTIONAL THEORY, International journal of quantum chemistry, 68(4), 1998, pp. 221-231
The aim of this article is to present in a way accessible to most quan
tum chemists a general mathematical method which consists in deforming
wave functions and density functions (in the spirit of the local scal
ing transformation). This deformation method allows us to obtain sever
al new results, including a characterization of the set of wave functi
ons that have the same given density function (which gives a new insig
ht on a result of G. Zumbach and K. Maschke, Phys. Rev. A 28, 544 (198
3)) and an N-representability result where symmetry is taken into acco
unt. We also propose new theoretical ways to generate approximations o
f the exact density functional and give a numerical example. (C) 1998
John Wiley & Sons, Inc.