Subject: CCL: Multideterminantal DFT

From: Juan Carlos Sancho <[email-masked]>
Date: Wed, 02 Sep 1998 09:36:02 +0200

Recently the application of single-determinant KS theory to the
calculation of potential energy curves hace been critically analyzed in
Chem. Phys. Lett. 288 (1998), 418-422. Both the non-polarized and
restricted results show that the one-determinant approach is unable to
provide potential energy curves for the ground state. These deficiencies
can not be corrected by the correlation potential without explicitly
including a dependence on more Slater determinants (GVB-PP or more
advanced multiconfigurational wavefunction). The problem can be treated
from differents point of view, depending if you are interested in
applications or in the fundamentals. In order to obtain physically
acceptable results it is neccesary to include information about the
two-body density matrix in the coalescence point (also called on-top
pair density). This facts show clearly the many-determinant nature of
the problem. Nowadays there are several attempts to enhance the
knowledge about the sittuation together with the above mentioned article
and the previoulsy appeared in the CCL,

	- on-top pair density:

J.P.Perdew, A.Savin and K.Burke, Phys. Rev A 51 (1995), 4531.
F.Moscardo and A.J.Perez-Jimenez, Int. J. Quantum Chem. 67 (1998), 143.
	
	- combining multiconfigurational wavefunctions with DFT:

N.O.J.Malcom abd J.J.W.McDouall, Chem. Phys. Lett. 282 (1998), 121.
B.Miehlich, H.Stoll and A.Savin, Mol. Phys. 91 (1997), 527.
T.Leininger, H.Stoll, A.Savin, Chem. Phys. Lett. 275 (1997), 151

	I am very interested in this topic because is a main point in this
group, so I acknowledge to maintain an estimulating discussion through
this CCL. Thanks. 

	Juan Carlos

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	J.C. Sancho-Garcia
	Dpto. Quimica-Fisica
	Universidad de Alicante
	Apartado 99, 03080 Alicante
	SPAIN

	[email-masked]

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