[Pw_forum] dynamic coordinate study with CP

[farid taherkhani]

We are going to find the structural evolution for a metallic nano-cluster
supported on geraphen in low temperature. Some physical quantities such as
Debye temperature, Diffusion coefficient in low temperature due to time
scale problem can not be handled by pure Molecular dynamics simulation
method. However, with Monte Carlo approach we lose the details of the
dynamics. In addition we are going to find the temperature at which the
nano-cluster melts.Could the CP code in Quantum Espresso and the
temperature that defines in the input file help us to study the system at
very low temperatures and its decomposition at the melting point. We
appreciate any comment on the issue in advanced. Many Thanks,

Farid


-- 
Dr. Farid Taherkhani

Assistant Professor

Department of Chemistry

Razi University

Kermanshah, Iran

Tel: +98-831-4274569

Email: f.taherkhani at razi.ac.ir
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