## Multiscale Paradigms in Integrated Computational Materials Science and Engineering: Materials Theory, Modeling, and Simulation for Predictive DesignThis book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems. |

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applied approach approximation atomistic atoms background density beads bond calculated charge Chem chemical potential classical coarse coefficients computational configuration consistent embedding continuum continuum mechanics correlation corresponding coupling crack ð Þ dCWM defined density matrix diffusion distance EDD-Q elastic electron plasma electronegativity embedding energy equilibrium exchange FDTD fermion fluctuations fracture fragment grain growth Hamiltonian hopping interatomic potential interface ionicity ions kinetic energy lattice Lett material point Materials Science matrix elements MD cell mechanics metal molecular dynamics molecule Mulliken multiscale Ndyn necklace neighbors neutral non-local number of electrons obtained occupation numbers order parameter P.A. Deymier pair partition function path integral peridynamic theory PF model phase Phys PIMD method potential energy Potts model predicted pseudo-potential quantum particles region represent scales signal simulation cell spatial step structure surface temperature term trajectory transformation valence values variables vector wave function wavelet Þ¼