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Transport at the Nanoscale: Integration of Micro-Macro Scales for Electrothermal Device Simulations

This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

In this project we have developed some of the necessary tools and software infrastructure to enable multiscale approaches for electronic transport and heat dissipation in materials and devices. The multiscale-multiphysics concept requires exchange of information between the microscopic and the macroscopic levels of descriptions, allowing simulations of the physical behavior of a material including nanoscale details. This computational paradigm allows to bridge over several orders of magnitudes of scale-lengths and time scales, transferring information between the micro and the macro world or vice-versa. The multiscale and multi-physics approach can be applied to the most diverse physical problems and disciplines from biochemistry to materials science. Examples of current working applications range from the chemical behavior of molecular reactions to protein and enzyme functions or ion pumps, the analysis of structural defects and crack formations to problems of surface adhesion and cathalisis. Successful applications have also been reported in the study of photoexcitations, exciton dissociations and charge transfer. In most cases the multiscale approach consists in combining quantum mechanical calculations (QM) with faster semi-empirical or empirical interatomic forces (molecular mechanics). In the last decade several attempts have been made to couple interatomic forces, obtained with semiempirical or empirical potentials, with macroscale simulations, usually performed using finite elements schemes, describing the materials with average local parameters such as elastic properties, electron/ion mobilities, energy bands, etc. This is the last chain of a whole hierarchy of methods, but hardly easy to accomplish. Coupling macroscopic with atomistic models poses several difficulties due to quite heterogeneous frameworks and formalisms involved, since the two approaches