New Frontiers in Multiscale Modelling of Advanced Materials

• Main Author: Simone Taioli (auth)
• Other Authors: Maurizio Dapor (auth), Nicola M. Pugno (auth)
• Format: Electronic Book Chapter
• Language: English
• Published: Frontiers Media SA 2016
• Series: Frontiers Research Topics
• Subjects: History of engineering & technology; molecular dynamics simulations; Classical and Quantum Monte Carlo methods; ab-initio; macromolecular complex; Materials characterization; Multiscale and Hierarchical modeling; mechanical; Electronic and optical properties of solids; Carbon-based systems; materials growth; Density-functional
• Online Access: DOAB: download the publication; DOAB: description of the publication

Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended material...