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MathGroup Archive 2001

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Re: Any quantum chemists / physicists?

  • To: mathgroup at smc.vnet.net
  • Subject: [mg30205] Re: Any quantum chemists / physicists?
  • From: Gustavo Seabra <gseabra at swbell.net>
  • Date: Thu, 2 Aug 2001 03:16:00 -0400 (EDT)
  • References: <9k5r6g$hc1$1@smc.vnet.net> <9k88k4$52q$1@smc.vnet.net>
  • Sender: owner-wri-mathgroup at wolfram.com

Thanks. At least now I know what to do. Are there any books / web sites with
useful information you could recommend?

    Gustavo.


"Alan Mason" <amason2 at austin.rr.com> wrote in message
news:9k88k4$52q$1 at smc.vnet.net...
> Hello,
> I am interested in computational quantum chemistry and have written
> Mathematica code to handle differential operator calculus, commutators,
etc.
> I use it as a tool to spit out "exact" rotational-vibrational Hamiltonians
> for simple molecules; see, e.g., the paper by Bramley et al., Molec.
Phys.,
> Vol. 73 (1991), pp. 1183-1208.  I also have some Mathematica code for
> checking the calculations on pp. 419-423 of the book Quantum Field Theory
by
> Itzykson and Zuber; this code is the core of a QFT package that I'll
> probably never write.  By the way, I do not get their result.  (In any
case,
> it was sheer madness on their part to include such a beastly calculation
in
> what is supposed to be a graduate text on QFT!!)
>
> There is information about differential operator calculus in the
Mathematica
> Archives, and you might want to search there.  I don't know if any
genuinely
> useful full-blown commercial QFT package exists, even though Mathematica
was
> originally created to assist in just this field.  Has anyone has ever used
> such a package to answer a nontrivial QFT problem, such as computing the
> Lamb shift through order 4 in alpha, say?  Here I mean "used in a
systematic
> way with little or no human intervention" --  not just computing a whole
> bunch of QFT integrals piecemeal.  A few months ago I downloaded some code
> from a web site that used to be linked to the Mathematica site, but I
found
> it to be buggy and not useful.
>
>  It's difficult to write good general commercial packages that give useful
> results for whole classes of significant problems.  Any such package is
> likely to be expensive, as it is hard to develop, it's specialized, and
> there won't be many users.  (Of course, Wolfram Research has already taken
> care of integration and ordinary differential equations.) So it's probably
> best to write your own code, tailored to your particular application.   To
> do this you'll need to thoroughly understand the pattern matcher, which
will
> take some study.  I have found the effort very worthwhile.
> "Gustavo Seabra" <gseabra at swbell.net> wrote in message
> news:9k5r6g$hc1$1 at smc.vnet.net...
> > Hello,
> >
> >     Are there any quantum chemists / physicists around using
Mathematica?
> I
> > was wondering if there is any package that handles things like
> commutators,
> > operators algebra, second quantization, superoperators, etc...
> >
> > Thanks,
> > --
> > -----------------------------------------------------------------
> > Gustavo Seabra - Graduate Student
> > Chemistry Department
> > Kansas State University
> > -----------------------------------------------------------------
> >
> >
>
>
>



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