Atomistic Simulations: An Introduction
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Atomistic simulations are recognized worldwide as an important tool for deepening our understanding of the physics, chemistry, and mechanics of materials. Formidable efforts are being made in the theoretical, modeling, and computational approaches to extend their validity to the complex systems and processes relevant to current technologies as well as to enhance their predictive power. This section reports on recent developments which address the problems of system-size and time scales that are especially critical for ab initio atomistic simulations. In particular, three chapters are devoted to the remarkable advances recently achieved in enhanced sampling methods that are paving the way to the study of the dynamics of complicated transformations and chemical reactions in condensed-matter systems.
- Behler J, Parrinello M (2007) Generalized neural-network representation of high-dimensional potential-energy surfaces. Phys Rev Lett 98:146401Google Scholar
- Camilloni C, Pietrucci F (2018) Advanced simulation techniques for the thermodynamic and kinetic characterization of biological systems. Adv Phys X 3:1477531Google Scholar
- Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M (2019) Ab initio thermodynamics of liquid and solid water. Proc Natl Acad Sci 116:1110Google Scholar
- Demerdash O, Wang L-P, Head-Gordon T (2018) Advanced models for water simulations. WIREs Comput Mol Sci 8:e1355Google Scholar