An integral part of nano-technology research, characterization and fabrication is computer modeling and simulation of properties of nano-phase materials. The Center will provide various numerical platforms for Density Functional Theory (DFT), molecular dynamics and electronic transport calculation on finite bias (Non Equilibrium Green Functions-NEGF).

The main facilities:
 

HPC cluster with 1500 cores, 4GB RAM per Core, 25TB of Storage space, 100+ Infiniband interconnections.

The preinstalled software

Electronic structure:
SIESTA,
QuantumEspresso,
Dacapo,
NWCHEM

Electronic transport:
TranSIESTA
SMEAGOL

Molecular Dynamics:
VMD