what what    


  • Introduction to multiscale modelling, terminology and types.

    Materials can be studied at many different length scales; from electronic to macroscopic. In the image at left different techniques are shown as functions of length scales and of timescales for their dynamics....Pull more from proposal....

    There are two ways to describe nature: the particle picture and the continuum picture

    Continuum picture

  • Forget about atoms; view matter as contiuous and interpolate all properties between a mesh of mathematical points, on which the description is pinned
  • Gives the large-scale distribution of force, velocity, temperature,...
  • To employ this approach, continuum equations are needed: Navier-Stokes eq., Maxwell eqs., elasticity eqs., ...
  • Standard tool for engineering: Design of airplanes, construction of bridges, ...
  • Particle picture

  • ''More accurate''; gives insight in atomistic processes
  • Allows various degrees of abstraction
  • To employ this approach, rules for the interaction of the particles are needed; all the rest follows
  • There is some uncertainity as to the quality of the interaction rules used
  • Can cover only short length scales (and, if there is a time scale in the model, only short time scales)
  • Introduction to system(s)

    We use many systems in SimPhoNy, and cannot cover all of these, but we provide links to educational material for users moving from Windows, or personal interactive UBUNTU usage to batch usage on larger systems because this is an often overlooked issue as students move from personal machines to servers or parallel machines....please provide more such links...

    EXAMPLE: LINUX environment course for WINDOWS/personal UBUNTU users at:

  • Computer languages:

    Again, many of these, and we recommend the following links for use with SimPhoNy codes.....please help me here .....

  • HDF5
  • python
  • ....
  • OpenGL: A guide to OpenGL on LINUX servers at:


  • Codes used in SimPhoNy:

  • Quantun Espresso
  • LAMMPS etc add links
  • Here are some tutorial websites:

  • QUANTUM ESPRESSO - TAMNUN Project of Bastien Grosso
  • Monte Carlo code for Liquid crystals in python to AViz - Project of Hila Glanz
  • AFM resuts in HDF4 to AViz - Pavel Aharonov's project
  • Firefly and PCGAMESS input to AViz - Or Cohen's project
  • QE phonon spectrum - Asaf Haddad's class project

  • what is a wrapper (pull from proposal????)

  • examples - lammps md wrapper, LB and openfoam wrappers

  • usecases - which codes, languages, systems - make a table.

    Other suggestions:
    Links to official SimPhoNy documentation at
    LB material from JYU
    MD tutorial from IWM
    Pre and post processing with nCad and nCad-Fluid from SG
    Preprocessing with VTK based tools (IWM, ENT)
    JYU to put in something from their course material?