Hierarchical Simulations for Advanced Materials

Combining theory with practice, this book discusses several hierarchical simulation techniques related to the investigation of nanoscale material structures and the relation between them. After a brief introduction, the text categorizes hierarchical concepts and coarse-graining techniques, explaining the connection between them. Next, it details methods for soft and hard matter systems, followed by a description of hierarchal simulations and an explanation of electronic state calculations including electronic structure. The author also presents practical approaches from the mesoscopic scale to the macroscopic scale, such as simultaneous simulation with fluid dynamics.