Atomistic Scale Simulations for Engineer

Catalog description

This course aims to provide an overview of atomistic-scale methods - in particular, ab-initio based methods like Density Functional Theory and empirical force field methods - to an engineering audience. Due to the increasing availability of computers, atomistic-scale simulation methods are becoming increasingly relevant to engineers, as they can provide key thermodynamic and material properties necessary for the design and analysis of engineering material performance. The main aim of the course is to encourage students to integrate atomistic-scale concepts in their current research. As such, there is a strong emphasis on hands-on experience with various software codes, including commercial codes and academic codes. The students learn the basic concepts of quantum mechanics, statistical thermodynamics, crystallography, physics and chemistry as they relate to ab initio and empirical force field methods and their integration in energy minimization, molecular dynamics and Monte Carlo methods. These concepts are discussed on a conceptual level, enabling students to understand their application range and validity. Furthermore, we dedicate a significant amount of class time to engineer-relevant applications of these force engines and methods.