Phase-space approach to the density-functional calculation of Compton profiles of atoms and molecules

The phase-space distribution function corresponding to a ground-state density of a many-electron system proposed earlier is explored as a means for generation of momentum-space properties through density-functional theory. Excellent results are found for the spherically averaged Compton profiles for several atoms and the molecules H2 and N2, as well as the directional Compton profiles for N2, thereby providing both a useful scheme for computation of such profiles and confirmation of the basic theory. The entropy-maximization procedure employed is discussed from the point of view of information theory