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Re: Any quantum chemists / physicists?

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  • Subject: [mg30177] Re: Any quantum chemists / physicists?
  • From: "Alan Mason" <amason2 at>
  • Date: Wed, 1 Aug 2001 02:19:38 -0400 (EDT)
  • References: <9k5r6g$hc1$>
  • Sender: owner-wri-mathgroup at

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> wrote in message
news:9k5r6g$hc1$1 at
> Hello,
>     Are there any quantum chemists / physicists around using Mathematica?
> was wondering if there is any package that handles things like
> operators algebra, second quantization, superoperators, etc...
> Thanks,
> --
> -----------------------------------------------------------------
> Gustavo Seabra - Graduate Student
> Chemistry Department
> Kansas State University
> -----------------------------------------------------------------

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