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
Forget about atoms; view matter as contiuous and interpolate all
properties between a mesh of mathematical points, on which the description
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, ...
''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
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 .....
OpenGL: A guide to OpenGL on LINUX servers at:
Codes used in SimPhoNy:
Here are some tutorial websites:
LAMMPS - TAMNUN EASY LAMMPS PAGE
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
etc add links
what is a wrapper
(pull from proposal????)
examples - lammps md wrapper, LB and openfoam wrappers
usecases - which codes, languages, systems - make a table.
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?