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## wavepacket-user

 [Wavepacket-user] Propagation through a 3d potential From: Thomas Brumme - 2012-02-07 12:43:30 ```Hi, first of all, thank you for this awesome piece of code! I'm actually trying to use WavePacket to simulated the wavepacket propagation through a 3d potential I get from a plain DFT calculation. After a few problems with the interpolation (I essentially had to change the interpolation method from "interp3" to "griddata3", using the nearest neighbor method) it now seems to work. However, there is one problem I encountered during visualizing the result in the "reduced" plot form. I start my calculations with a momentum of [0 0 2] (particle moving in positive z-direction), but the plots always show gaussian packets with the center near a momentum of [0 0 -2]. But this can only be a problem of the visualization since the code writes correctly [0 0 2] in the console... Furthermore, another strange thing I had... I used periodic boundary conditions and a test potential. The cell has 50x50x50 points. Depending on the conversion factor I can make any unit cell size out of this (cubic of course). And I changed the conversion factor. However, for each different value of unit cell size, the wavepacket spreads very rapidly and after a few time steps the center of the packet is in the center of the cell and it only gets broadened. I should use a correlated wavepacket in this case to get more reasonable results, or? One last question: Is there a easy way to print out the gradient of the potential at the center of the wavepacket to get the electric field at this point? Can you give me maybe at least a hint in which part of the code I would have to add the corresponding matlab expression? (i.e. in which variable is the center of the wavepacket stored and where is it calculated) Thank you in advance Thomas Brumme -- Dipl.-Nat. Thomas Brumme Institute for Materials Science and Max Bergmann Center of Biomaterials Dresden University of Technology Hallwachsstr. 3 01069 Dresden, Germany Tel: +49 (0)351 463 31408 email: Thomas.Brumme@... www: http://nano.tu-dresden.de/~tbrumme/ ```
 Re: [Wavepacket-user] Propagation through a 3d potential From: Ulf Lorenz - 2012-02-09 15:54:11 ```For the record: answered by phone call. Ulf ```