Master Class: Materials Equations of State Development#

Computational methods for materials Equations of State development#

APS SCCM Meeting 2025: 24th International Conference on the Science of Compression in Condensed Matter

Authors:#

  • Felipe J Gonzalez (University of California, Berkeley) (https://www.gnm.cl/fgonzalez/)

  • Burkhard Militzer (University of California, Berkeley)

  • Daniel Rehn (Los Alamos National Laboratory)

Welcome to this masterclass on using first-principles calculations to generate and fit equations of state (EOS) for materials under extreme conditions. This short course was designed for graduate students, early-career researchers, and experimentalists who want a practical introduction to the computational tools used in DFT-based EOS development.

Note

This class assumes basic knowledge of thermodynamics and quantum mechanics, but no prior experience with DFT codes is required.

Abstract#

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.

What You Will Learn#

  • How to set up DFT simulations to calculate EOS data

  • How to fit pressure–volume curves using models like Birch-Murnaghan and Vinet

  • How to include finite-temperature effects using DFT Molecular Dynamics

  • How to use the FPEOS toolkit to analyze mixtures and compute Hugoniot curves