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Re: Any quantum chemists / physicists?

  • To: mathgroup at
  • Subject: [mg30242] Re: Any quantum chemists / physicists?
  • From: Gustavo Seabra <gseabra at>
  • Date: Fri, 3 Aug 2001 00:56:11 -0400 (EDT)
  • References: <9k5r6g$hc1$> <9kb0pc$c6n$>
  • Sender: owner-wri-mathgroup at


    Thank you very much. I'd really appreciate if you could send me those
files, and the thesis one. It's not exactly what I'm doing, I deal with
Electron Propagator Theory, but it will certainly be a good reference
material. I already know I'll have to develop my own package, but it'll be
much easier if I have a starting point ;-)


"atjurhs" <adam_jurhs at> wrote in message
news:9kb0pc$c6n$1 at
> Hello Gustavo,
> I have two packages that make use of commutators.  The first one works
> rather well but does not employ a paticulary pretty notation.  The
> other doesn't work too well (it does have some functionality) but it
> does have the standard Bra-Ket notation that we know and love.  This
> notation package was actually produced by a fellow who worked for
> Wolfram back in 1997.  Let me know if you'd like either set of codes,
> and I'll try to dig them up.
> Also, I wrote my Master thesis in Mathematica v3.0 on modeling quantum
> dynamical systems via wavepackets and a lattice representation.  Below
> is the abstract of my thesis.  If you are interested in that Mathematica
> let me know and I'll send it along.
> A computer based simulation method for finding general solutions to
> the Time-Dependent Schrödinger Wave Equation (TDSWE) in multiple
> dimensions is presented.  In particular, Mathematica is utilized to
> analyze wavepacket propagation with a "Lattice Representation" for an
> arbitrary, but specified, potential energy configuration.  The Lattice
> Representation Model along with Fourier Transform principles enables
> the Time-Development Operator to be computed across arbitrarily
> complicated potential terms in the T.D.S.W.E. and provides for
> arbitrarily exact numerical solutions.
> This simulation technique has been applied to a diverse array of
> quantum dynamic systems using a desktop personal computer. The
> specific system presented for explanation of the model is that of an
> electron wavepacket traveling down a Quantum Wire with an "Electron
> Trap" potential.  This particular system was chosen because of its
> increasing importance in applications to Nanotechnology and Quantum
> Registries of quantum computers.  A second system presented, the
> Harmonic Oscillator, is used for validation of the modeling technique.
> The various "measurements" calculated by this model include, but are
> not limited to, the system's Energy Expectation Values, Uncertainty
> Values, Energy Spectrum, and an animated graphical depiction of the
> wavepackets' time development.

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