Path: utzoo!utgpu!news-server.csri.toronto.edu!cs.utexas.edu!uunet!ogicse!emory!hubcap!fpst
From: chasman@athena.mit.edu (David Chasman)
Newsgroups: comp.parallel
Subject: Re: Spectral Code ideas
Message-ID: <1991May23.120013.17371@hubcap.clemson.edu>
Date: 23 May 91 04:28:15 GMT
References: <1991May22.200828.13278@hubcap.clemson.edu>
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Umm,
I and my co-authors have spectral code up and running on the CM.
3-D is currently being coded.
Refs:
@ARTICLE{cmachine:1:chasman-silbey,
	AUTHOR = " David Chasman and Robert J. Silbey and Michael Eisenberg",
	TITLE = { Massively Parallel Time Dependent Wave-Packet Calculations
                  in a Classically Chaotic Potential},
	JOURNAL = { Chem. Phys. Lett.},
	YEAR = { 1990 },        
	VOLUME = { 175 },
	NUMBER = { 6 },
	PAGES = { 633-640 },
	MONTH = { Dec. },
}
For a little more detail, we have a paper currently in press in Theoretica
Chimica Acta , soon to be published:

\title{\large\bf Massively Parallel High Energy \\
  Time Dependent Wave-Packet Calculations \\
  Prepared for : Theoretica Chimica Acta \\
  Parallel Computing for Chemical Reactivity \\
  Perugia, Italy \\
  August 31 - September 1 , 1990 
}
   (same authors as above )

Finally, we are finishing off a 3-D release of our code using the
Chebeychev propogator of Kosloff et. al. in CM-fortran which will
be ready at the end of june.  For wave-packet people, this will allow
you to just plug in a potential and an initial condition.

If you want details and/or papers drop me a line

       David Chasman
       MIT 6-230
       Cambridge MA 02139
       USA

       PHONE: (617) 253-1538  (work)
       FAX:   (617) 253-7030