The ABINIT Users Mailing List ( CLOSED )

[ceearem@gmx.de]

Dear List

I am looking right now for a program wich allows for a quantum mechanical 
treatment of ion conducting network-glass systems (e.g. Li2O-SiO2, 
Li2O-B2O3,Na2O-B2O3 etc.). I need the ability to calculate IR and Raman 
spectra of the systems. From a chemical point of view I have covalent bonds 
(e.g. Si-O) as well as ionic bonds (e.g. on the atoms condensed charges are 
typically around 0.8 for lithium). System sizes should be about 100 or more 
atoms (Li, Na, Si, B, O (maybe S, P)).  While I did some work on doing this 
by cluster simulation (isolated clusters of 100 atoms in vacuum using 
Gaussian with B3LYP/6G-31*) I'd really like to avoid all the problems 
connected to cluster surfaces in my previous approach. Therefore I am looking 
for a program which allows an accurate ab-initio modelling of these systems 
with periodic boundary conditions. 

From what I read in the feature list abinit seems to be able to do such 
calculations, is this correct? If not, does someone happen to know a software 
which  allows such investigations?

Best regards 
Christian Müller
FG Theoretische Physik II
TU-Ilmenau / Germany

P.S. Computational power is avaible with up to 16GB Ram per node (2 dual core 
opterons per node).