Titlebook: Handbook of Materials Modeling; Applications: Curren Wanda Andreoni,Sidney Yip Living reference work 20200th edition Quantum Mechanics/ Mo

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Thermal Transport by First-Principles Anharmonic Lattice Dynamics,ainst measurements in a wide range of materials, from bulk to the nanoscale. This chapter presents an overview of the theoretical underpinnings of typical numerical methods for solving the Peierls-Boltzmann equation (PBE) for phonon transport when coupled with density functional theory (DFT). We dis

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Heat Transport in Insulators from Ab Initio Green-Kubo Theory,cause it is based on such concepts as energy density and current, which are ill-defined at the quantum-mechanical level. Besides, experience with classical simulations indicates that the estimate of heat-transport coefficients requires analysing molecular trajectories that are more than one order of

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A Statistical Approach of Thermal Transport at Nanoscales: From Solid-State to Biological Applicatieasures through correlations contribute a great deal to revealing macroscopic thermal properties of condensed matter. The questions addressed here arise from a change of paradigm as soon as one comes to describe a system response at a scale shorter than the characteristic lengths of its underlying m

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Resonant Thermal Transport in Nanophononic Metamaterials,ided. A key requirement for a thermoelectric material is to exhibit a low thermal conductivity while simultaneously possessing a high power factor, which is proportional to the electrical conductivity. The challenge, however, is that these two property targets are coupled and are at odds with each o

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The Industrial Impact of Materials Modelling,academics to realize and/or demonstrate the socioeconomic impact of their research. Naively, in attempting to reconcile these two facts, one might assume that there was a demonstrable economic impact of materials modelling amounting to multiple $Billions per year. However, as will be discussed here,

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Modeling Disordered and Nanostructured Graphene,henomena observed in these materials as well as their potential technological applications. Due to their low-dimensional nature, the effects of lattice disorder and boundaries in 2D materials are enhanced in comparison to bulk materials. This chapter covers the most important contributions of comput