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E-MRS 2014 Fall Meeting

Overall considerations regarding the talks from Computer Modelling Symposium.

Overall considerations regarding the talks from Symposium K (Computer Modelling …):

  • Not many “pure” DFT works, mainly there were discussed Monte Carlo, Molecular Dynamics and DFT-“something” works.
  • Many works were Van der Waals interaction plays important role (DFT-vdW).
  • In the few DFT-U works presented, the U-value convergence was not discussed or was fitted for one structure and “reused” in several different structures.
  • Quantum Espresso widely used!
  • Interesting talk about DFT used in “curved” space.

Regarding my talk:

  • I was unsuccessfully to gain many “followers” mainly because none of the attendees knew AIMPRO and were septic regarding the results.
  • Few questions/comments were made:
    1. They were intriguing about how much the wavefunction was delocalized to the neighboring NC;
    2. They were septic about the practicability of making experimentally films with the properties of these NC-SL.