In first part the manipulation and processing of large data generated by codes running at HPC infrastructure (supercompuers) by regress expressions, sed , awk and perl scripting and languages is introduced. Next, the implementation of the finite temperatures for the thermal and thermodynamic properties, spin-wave for magnetic excitations for the quantum-mechanical calculations are envisaged. For the treatment of disordered materials the knowledge of technique like SQS, CPA, cluster expansion is gained. At last the construction and parametrization of the ineratomic pseudopotentials for the molecular dynamics in order to treat macroscale as well as larger timescales is introduced.
Material design using HPC resources
| Type of study | Doctoral |
|---|---|
| Language of instruction | English |
| Code | 9360-0240/02 |
| Abbreviation | DN |
| Course title | Material design using HPC resources |
| Credits | 10 |
| Coordinating department | CNT - Nanotechnology Centre |
| Course coordinator | Ing. Dominik Legut, Ph.D. |
Osnova předmětu
Povinná literatura
MAHAN, G. D., Many-Particle Physics, Springer, 2000, ISBN 978-1-4757-5714-9
MARTIN, R. M., Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, 2004, ISBN-13: 978-0521782852
ASCROFT N. W. and N. D. Mermin, Solid State Physics, Cengage Learning, 1976, ISBN-13: 978-0030839931
KAXIRAS, Efthimios. Atomic and electronic structure of solids. New York: Cambridge University Press, 2003. ISBN 978-0521523394
MARTIN, R. M., Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, 2004, ISBN-13: 978-0521782852
ASCROFT N. W. and N. D. Mermin, Solid State Physics, Cengage Learning, 1976, ISBN-13: 978-0030839931
KAXIRAS, Efthimios. Atomic and electronic structure of solids. New York: Cambridge University Press, 2003. ISBN 978-0521523394
Doporučená literatura
CHAIKIN, P. M. and T. C. LUBENSKY. Principles of condensed matter physics. Cambridge [u.a.]: Cambridge Univ. Press, 2007. ISBN 9780521794503
SINGLETON, J., Band Theory and Electronic Properties of Solids, Oxford Master Series in Physics, 2001, ISBN-10: 0198505914
BLUNDELL, Stephen. Magnetism in condensed matter. Oxford: Oxford University Press, 2001. Oxford master series in condensed matter physics. ISBN 9780198505914
GRIMVALL, Göran. Thermophysical properties of materials. Enl. and rev. ed. New York:Elsevier, 1999. ISBN 0444827943
SINGLETON, J., Band Theory and Electronic Properties of Solids, Oxford Master Series in Physics, 2001, ISBN-10: 0198505914
BLUNDELL, Stephen. Magnetism in condensed matter. Oxford: Oxford University Press, 2001. Oxford master series in condensed matter physics. ISBN 9780198505914
GRIMVALL, Göran. Thermophysical properties of materials. Enl. and rev. ed. New York:Elsevier, 1999. ISBN 0444827943