CASM interfaces with first-principles electronic structure codes, automates the construction and parameterization of effective Hamiltonians and subsequently builds highly optimized (kinetic) Monte Carlo codes to predict finite-temperature thermodynamic and kinetic properties. CASM uses group theoretic techniques that take full advantage of crystal symmetry in order to rigorously construct effective Hamiltonians for almost arbitrary degrees of freedom in crystalline solids. This includes cluster expansions for configurational disorder in multi-component solids and lattice-dynamical effective Hamiltonians for vibrational degrees of freedom involved in structural phase transitions.
Thomas, J.C., Natarajan, A.R. & Van der Ven, A. Comparing crystal structures with symmetry and geometry. npj Comput Mater 7, 164 (2021). https://doi.org/10.1038/s41524-021-00627-0
Cluster,
Curator: qinyang