Published September 21, 2015 | Version v1
Software Open

CASMcode: v0.1.0

Authors/Creators

Contributors

  • 1. University of California, Santa Barbara
  • 2. University of Michigan

Description

CASM: A Clusters Approach to Statistical Mechanics

CASM (https://github.com/prisms-center/CASMcode) 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.

This version of CASM supports:

  • Constructing, fitting, and evaluating cluster expansion effective Hamiltonians with:
    • Occupational degrees of freedom.
  • High-throughput calculations using:
    • VASP: https://www.vasp.at

Files

CASMcode-0.1.0.zip

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Additional details

References

  • CASM, v0.1.0 (2015). Available from https://github.com/prisms-center/CASMcode. doi:[include doi here]
  • 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).
  • B. Puchala, A. Van der Ven, Thermodynamics of the Zr-O system from first-principles calculations, Physical Review B, 88, 094108 (2013).
  • 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).