Berlin 2012 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 38: Poster III: Resistive switching (jointly with DF, KR, HL); Thermoelectric materials (Focused session); Micro- and nanopatterning (jointly with O); Ion irradiation effects

DS 38.10: Poster

Donnerstag, 29. März 2012, 17:30–19:00, Poster E

Massive parallelisation in Phonon transport calculations — •Robert Henrich, Michael Czerner, Michael Bachmann, and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

In the last years a huge progress was archived in fabrication of nano-structured materials. Typical nano structures are super lattices, quantum dots, and nano tubes. For many applications in such structures the control of the heat flow is an essential issue. The heat flow is carried by electrons and phonons whereas in semi-conductors the phonon contribution dominates. The calculation of the phonon heat flow in nano materials is quite challenging: Although the underlying physics are the same as for bulk systems, the number of simulated atoms are much higher since in nano materials the assumptions of periodic boundary conditions in all directions does not hold. A common tool to calculate phonon transport is the so called atomistic Green's function method [1]. We present a method to calculate phonon transport in systems that contain millions of atoms within a reasonable time. For this task the most time consuming calculations in the atomistic greens function method has to be parallelized with MPI to handle the extreme huge matrices. Furthermore we are using GPU's as a co-processor to gain an enormous speed up for the matrixoperations.

[1], W.Fisher, T.Mingo, N.Numerical Heat Transfer, Part B: 2007, 51, 333