Multiscale modeling: from atoms to devices

While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to predict an event it was not designed for, a new paradigm must be employed: multiscale modeling.A brilliant solution to a pervasive problem, Multiscale Modeling: From Atoms to Devices offers a number of approaches fo.

Ch. 1. Overcoming large time- and length-scale challenges in molecular modeling : a review of atomistic to mesoscale coarse-graining methods / Timothy Morrow -- ch. 2. Coarse-graining parameterization and multiscale simulation of hierarchical systems : part 1 : theory and model formulation / Steve Cranford and Markus J. Buehler -- ch. 3. Coarse-graining parameterization and multiscale simulation of hierarchical systems : part 2 : case studies / Steve Cranford and Markus J. Buehler -- ch. 4. Coarse molecular-dynamics analysis of structural transitions in solid materials / Dimitrios Maroudas, Miguel A. Amat and Ioannis G. Kevrekidis -- ch. 5. Multiscale modeling approach for studying MDH-catalyzed methanal oxidation / Nirmal Kumar Reddy Dandala, A.P.J. Jansen and Daniela Silvia Mainardi -- ch. 6. First-principles alloy thermodynamics / Axel van de Walle -- ch. 7. Nonlinear finite element model for the determination of elastic and thermal properties of nanocomposites / Paul Elsbernd and Pol Spanos -- ch. 8. Ensemble Monte Carlo device modeling : high-field transport in nitrides / Cem Sevik -- ch. 9. Modeling two-dimensional charge devices / Afif Siddiki.