From MAR@ecs.umass.edu Mon Sep 23 15:41:18 1996 Received: from ecs.umass.edu for MAR@ecs.umass.edu by www.ccl.net (8.7.5/950822.1) id OAA23773; Mon, 23 Sep 1996 14:44:34 -0400 (EDT) Received: from ECS.UMASS.EDU by ECS.UMASS.EDU (PMDF V5.0-7 #6523) id <01I9TLFMGAS08WWBMS@ECS.UMASS.EDU> for chemistry@www.ccl.net; Mon, 23 Sep 1996 14:44:04 -0500 Date: Mon, 23 Sep 1996 14:44:04 -0500 From: Perry Mar Subject: Summary: Becke 1988 exchange potential To: chemistry@www.ccl.net Message-id: <01I9TLFMHWNM8WWBMS@ECS.UMASS.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Here is a summary of the answers I have received to my query about the Becke 1988 nonlocal exchange potential. Thanks to everyone who responded. I posted the following query on September 12, 1996. > I am seeking the formulas for the Becke 1988 nonlocal exchange > potential for the nonlocal exchange energy functional proposed in > the paper > > Becke, A. D., "Density-Functional Exchange-Energy Approximation > with Correct Asymptotic Behavior," Phys. Rev. A, 38(6), 3098-3100 > (1988). To summarize the answer, this potential has been published in Fan, Liangyou and Ziegler, Tom, "The Influence of Self-Consistency on Nonlocal Density Functional Calculations," J. Chem. Phys., 94(9), 6057--6063 (1991). An asymptotic form of the potential is given in Engel, E., Chevary, J. A., Macdonald, L. D., and Vosko, S. H., "Asymptotic Properties of the Exchange Energy Density and the Exchange Potential of Finite Systems: Relevance for Generalized Gradient Approximations," Z. Phys. D, 23, 7-14 (1992). A form for spherically symmetric systems is given in Gritsenko, O. V., Cordero, N. A., Rubio, A., Balbas, L. C., and Alonso, J. A., "Weighted-Density Exchange and Local-Density Coulomb Correlation Energy Functionals for Finite Systems: Application to Atoms," Phys. Rev. A, 48(6), 4197-4212 (1993). A summary of the responses I received follows. ***************************************************************** From Liang Lou at liang@wavefun.com: 12-SEP-1996 18:20:59.72 From: IN%"liang@wavefun.com" To: IN%"MAR@ecs.umass.edu" "Perry Mar" CC: Subj: RE: CCL:Becke 1988 nonlocal exchange potential One paper in a series published by Ziegler's group at Calgary L. Fan and T. Ziegler, JCP 6057 (1991) contains specifically the expansion you are seeking for. Regards, Liang Lou *********************** From Richard Hall at R.Hall@mcc.ac.uk: 13-SEP-1996 03:56:18.07 From: IN%"mbdtsrh@afs.mcc.ac.uk" "mbdtsrh" To: IN%"mar@ecs.umass.edu" CC: Subj: becke functional I'm not *exactly* sure if this is the functional you require, but a paper by Johnson Gill and Pople gives the formula for a number of functionals and their first derivatives. The reference is B.G.Johnson, P.M.W.Gill and J.A.Pople, J.Chem.Phys. 98 p.5612 (1993) hope this helps. regards, Richard -- ------------------------------------------------------------------------ Richard Hall 1) Computational Chemistry Support email: R.Hall@mcc.ac.uk Manchester Computing tel: (0161) 275 7179 University of Manchester Manchester, UK, M13 9PL 2) Department of Chemistry email: Richard.Hall@man.ac.uk University of Manchester tel: (0161) 275 4686 Manchester, UK, M13 9PL ------------------------------------------------------------------------ *********************** From Reinaldo at pis_diez@nahuel.biol.unlp.edu.ar: 13-SEP-1996 11:16:20.75 From: IN%"pis_diez@nahuel.biol.unlp.edu.ar" To: IN%"MAR@ecs.umass.edu" "Perry Mar" CC: Subj: RE: CCL:Becke 1988 nonlocal exchange potential Try E Engel, JA Chevary, LD MacDonald and SH Vosko, Z Phys D 23 (1992) 7 and OV Gritsenko, NA Cordero, A Rubio, LC Balbas and JA Alonso, PRA 48 (1993) 4197. REgards, Reinaldo ***************************************************************** Sincerely, Perry Mar Department of Chemical Engineering E-mail: mar@ecs.umass.edu University of Massachusetts Phone: (413) 545-0770 Amherst, MA 01003-3110, USA Fax: (413) 545-1647