MASTERCLASS: Computational methods for materials equations of state development

Equations of state (EOS) are important for a wide variety of applications. The EOS development masterclass will focus on computational approaches for informing on materials EOS, including the use of density functional theory (DFT) methods to calculate materials properties and the use of optimization and uncertainty quantification techniques to fit physics-based materials models to data. The class assumes a basic knowledge of thermodynamics and quantum mechanics, and is intended for advanced undergraduate students, graduate students, and beyond. The masterclass will be divided into two parts: the first discussing DFT methods to generate data, and the second focusing on the use of optimization and uncertainty quantification techniques to fit both DFT and experimental data. The class will be partly interactive with examples that can be run using Python on a laptop.

There will be two sessions of 1 hour each. Each session will be partly lecture to introduce the basic concepts and partly tutorial.