Automated Statistical Mechanics for the First-Principes Prediction of Finite Temperature Properties of Crystals

Overview slide of the CASM software package with examples of the types of results that can be calculated with this package. The CASM software package automates the first-principles statistical mechanics calculations of multi-component crystalline solids that exhibit a wide range of atomic and electronic excitations. The approach relies on the algorithmic construction of effective Hamiltonians that are then parameterized to first-principles electronic structure calculations. The effective Hamiltonians are then subjected to Monte Carlo simulations to predict finite temperature thermodynamic and kinetic properties. CASM is developed within the Van der Ven group at UCSB with lead developers Dr. Brian Puchala and Dr. John C. Thomas. Contributing students and post docs include: Sanjeev Kolli, Jonathon Bechtel, Max Radin, Julija Vinckeviciute, Anirudh Natarajan, John Goiri, Elizabeth Decolvenaere and S. N. Harsha Gunda.