Re: Any quantum chemists / physicists?
- To: mathgroup at smc.vnet.net
- Subject: [mg30242] Re: Any quantum chemists / physicists?
- From: Gustavo Seabra <gseabra at swbell.net>
- Date: Fri, 3 Aug 2001 00:56:11 -0400 (EDT)
- References: <firstname.lastname@example.org> <email@example.com>
- Sender: owner-wri-mathgroup at wolfram.com
Hi, 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 ;-) Thanks, Gustavo. "atjurhs" <adam_jurhs at xontech.com> wrote in message news:9kb0pc$c6n$1 at smc.vnet.net... > 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 code, > 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. > >