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CLASS PROJECTS in Computational Physics - 2017 with relationship to SimPhoNy
PROJECTS on phony1 and phelafel have passwords -

Three projects use VASP which requires a privately owned license. All the others use software that is either public domain or Technion site licensed. The projects on phelafel are password protected; password in image at top of page.

Liora Eissenstat Dielectric Tensor calculation
[VASP - runs on TAMNUN]

Yuval Elbaz DFT calculation of hydrogen diffusion
[VASP -runs on TAMNUN]

Michael Nagli Density functional theory investigation of electronic and elastic properties of Ni(OH)2.
[VASP, Python - runs on Tamnun] A backup of this project is here visible within the firewall only.

Sharon Rechnitz Electronic Density of CNT with attached Benzene Molecules
[QuantumEspresso - runs on Tamnun]

and two extracts from Joan Adler's Moscow master class that describe codes run on SimPhoNy nodes as part of SimPhoNy aims:


Michael Nagli Density functional theory investigation of
electronic and elastic properties of Ni(OH)2.
[VASP, Python - runs on TAMNUN]

2016 - 2017 CLASS - Mayavi vs AViz

  • Emphasis this year was on DFT projects (DFT standing for Density Functional Theory which is an approxiate way to solve the Schroedinger equation to calculate electronic density.) (3 VASP projects as students from a group that uses VASP, see VASP/Mayavi comparison with AViz. One QuantumEspresso from my group.)
  • Calculation and Mayavi visualization - Michael Nagli, AViz Visualization J.A.
  • Example of how education helped my research - I had been trying to combine VASP and AViz for electronic density, and this data enabled us to finally suceed!
  • What the students looked at - Hydrogen atom wave functions.

    BEST for LAST
  • The electronic density of the hydrogen atom has been extensively used in classes but I will come full circle with its impact on my research.
  • There are a whole page of these on Meital's site at http://phelafel.technion.ac.il/~meytal/.
  • But this is only the beginning.
  • Once we had the technique developed, it turned out useful for a research problem, measuring the width of a nanotube - a parameter we needed to model nanotube vibrations. If you can measure these then you can weigh molecules such as DNA by seeing how the vibrations change.
  • We have proof of concept from simulations and Yuval Yaish has measured this in the lab.
  • I show this for the unencumbered nanotube below left, show the nanotube with an attached ring center left below, the larger nanotube electron density center right below and below right Sharon Maliniak's calculation of the density with ring attached.
     
  • The left image is from a paper by a student intern Bastien Grosso in Computer Physics Communications and the right visualization is from a student course project by Sharon Maliniak, with data from Omri Adler, my last MSc student. Sharon while joining a group discussion when she was doing another project with me suggested better adhesion with larger nanotubes, then took my class and got the visualization as a project. Another example of education/research interaction!