Subject: Re: CCL:Multideterminantal DFT

From: Elmer Valderrama <[email-masked]>
Date: Sat, 5 Sep 1998 11:42:53 +0000 (GMT)

Our viewpoint on this subject (as expressed in JCP, 106, 9227 (1997) and
 in a forthcoming work on Be isolectronic series) is that more
 than a mere advantage in computational accuracy, the use of
 MultiConfigurational DFT (MC-DFT) provides a novel, general model valid
 for any system. Here it is of paramount importance to have a
 criterium to decide *when* to use MC-DFT or simply to stay with a KS
 determinant. This decision of course is related with (determined by)
 the amount of the nondynamical correlation component present in the system
 being studied. These criteria already exist, see e.g. Cioslowski, J.
 Phys. Rev A, 43(3), 1223 (1991), extended in the above cited
 works.

 It may also happen that at the end the criterium is a constraint
 not-yet imposed (by current theories) on the wave function, which
 makes this problem go to the realm of philosophy and/or (creative)
 speculation.

 Regards
 Elmer