CASM

Description

CASM is an open source software package designed to perform first-principles statistical mechanical studies of multi-component crystalline solids. 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.

Required Modules

Serial

casm

System Variables

HPC_CASM_DIR - installation directory

Citation

If you publish research that uses casm you have to cite it as follows:

[ref1] CASM, v0.2.0 (2016). Available from https://github.com/prisms-center/CASMcode. doi:[include doi here] DOIs are generated after a release is archived so they cannot be included in the README for the current release. The appropriate DOI for a particular release can be obtained from the wiki page: https://github.com/prisms-center/CASMcode/wiki/DOIs.

[ref2] J. C. Thomas, A. Van der Ven, Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles, Physical Review B, 88, 214111 (2013).

[ref3] B. Puchala, A. Van der Ven, Thermodynamics of the Zr-O system from first-principles calculations, Physical Review B, 88, 094108 (2013).

[ref4] A. Van der Ven, J. C. Thomas, Q. Xu, J. Bhattacharya “Linking the electronic structure of solids to their thermodynamic and kinetic properties”, Mathematics and Computers in Simulation, 80(7) 1393-1410 (2010).