Irakasgaiaren azalpena eta testuingurua

Provide students with knowledge and abilities to generate accurate and stable atomistic dynamical trajectories of nanoscale systems, and at the same time, convince them that molecular dynamics simulations are also and foremost about understanding the statistical properties of these trajectories.

Irakasgai-zerrenda

Lecture 1 Introduction to ab-initio methods in the modelling of nanostructures

Lecture 2 Solid-state methods

Lecture 3 Quantum chemistry methods

Lecture 4 Introduction to molecular dynamics simulation in the nanoscale

Lecture 5 The concept of forcefield

Lecture 6 Needed algorithms

Lecture 7 Mesoscopic methods

Bibliografia

Oinarrizko bibliografia

- Computer Simulation of Liquids, M.P. Allen D.J.Tildesley (Oxford Science Punlications, 1987).

- Modelling Molecular Structures, A. Hinchliffe (Wiley and Sons, 2000).

- Computacional Materials Science, K. Ohno, K. Esfarjani, and Y. Kawazoe (Springer, Berlin, 1999).

- Electronic structure: basic theory and practical methods, Richard M. Martin (Cambridge University Press, 2004)

Estekak

www.mscnano.eu/intranet