Subject: Re: CCL:DFT questions

From: Arbouznikov Alexei <[email-masked]>
Date: Mon, 31 Aug 1998 12:18:29 +0200 (MDT)

Dear Wolfram,

	I am also interested in the topics you are discussing, especially
in the MULTIDETERMINANTAL extension of DFT. I could propose you some
references on this subject:

	- from the classical ones with general discussion on the
application of the DFT to open-shell systems:

	P.S.Bagus, B.I.Bennet, Int. J. Quantum Chem., 9, 143-148 (1975) 

and     T.Ziegler, A.Rauk, Theor. Chim. Acta, 43, 261-271 (1977)

	- to more recent discussions:

	A.Savin, Beyond the Kohn-Sham determinant, in: Recent Advances in
Density Functional Methods/ Ed. by D.P.Chong, World Scientific, Singapore, 
1996

	A.D.Becke, A.Savin, H.Stoll, Theor. Chim. Acta, 91, 147-156 (1995)	

	A.Savin, On degeneracy, near-degeneracy and Density Functional
Theory, in: Recent Developments and Applications of Modern Density
Functional Theory/ Ed. by J.M.Seminario, Elsevier, 1996, p.327.

	F.Moscardo, E.San-Fabian, Phys. Rev.A, 44(3), 1549-1553(1991)

	Concerning your first question (excited states), you can find very
useful discussions in: 

	E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2805-2808 (1988)

	E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2809-2810 (1988)

        E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2821-2833(1988)

	C.Daul, Int. J. Quantum Chem., 52, 867-877 (1994)

	A.Nagy, Int.J.Quantum Chem., Quantum Chem.Symp 29, 297-301 (1995)

	Since you are also interested in the discussion of symmetry
problems in DFT, I can propose you also a rewiev:

	A.Gorling, Phys. Rev.A, 47(4), 2783-2799 (1993)

	Of course, I propose you only the papers which I know, - you
can find more references elsewhere.

	Best regards,
	
	Alexei

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	Dr. Alexei Arbouznikov
        Ecole Nationale Superieure de Chimie,
	Laboratoire de Materiaux Catalytiques et Catalyse en
	Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula,
        8, rue de l'Ecole Normale
        34296 Montpellier, Cedex 5
        FRANCE

        Telephone: (33) 4-67-14-72-68
        Fax:   (33) 4-67-14-43-49
        E-mail: [email-masked] 
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