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O: Fachverband Oberflächenphysik

O 15: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale II

O 15.1: Topical Talk

Montag, 31. März 2014, 16:00–16:30, TRE Ma

Simulating heat transport: from large scale molecular dynamics to first-principles calculations — •Davide Donadio — Max Planck Institute for Polymer Research, Mainz, Germany

The necessity to design materials and devices able to harness thermal energy, and possibly convert it into more amenable energy forms, has stimulated a major effort in the scientific community to understand heat transport at the mesoscale and the nanoscale. In this talk I will discuss different atomistic approaches to simulate nanoscale heat transport, ranging from large scale molecular dynamics simulations with classical empirical potentials at equilibrium and non-equilibrium conditions, to lattice dynamics calculations with force-constants computed by first principles. Applications will include silicon and carbon nanostructures, phase-change materials and molecular junctions.