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"First Principles-Based Atomistic and Mesoscale Modeling of Materials" icon

First Principles-Based Atomistic and Mesoscale Modeling of Materials

The quantitativelly accurate prediction of materials behavior from first principles requires the chracterization of a wide range of phenomena with disparate temporal and spatial scales form electrons and atoms to devices. No single theory of computational model can capture all these phenomena with the required level of accuracy; thus, a multi-scale, multi-physics approach involving a combination of theories and computational techniquesis necessary. This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) large-scale molecular dynamics (MD) simulations and iii) mesoscale modeling together with the strategies to bridge between them. I will also exemplify the use of these computational techniques to characterize mechanical, chemical, and structural properties of a variety of materials, from metals to energetic materials. Being based on first principles, the techniques and strategy described here are predictive and should be useful to help guide the design and optimization of new materials or devices with improved properties.


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