About this Abstract |
Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
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Symposium
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6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
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Presentation Title |
Using CASM for Development of Computational Software Tools
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Author(s) |
Brian Puchala, John C. Thomas, John G. Goiri, Anton Van der Ven |
On-Site Speaker (Planned) |
Brian Puchala |
Abstract Scope |
CASM is an open source statistical mechanics software package that automates the construction and first-principles based parameterization of effective Hamiltonians that can be used to calculate finite temperature thermodynamic and kinetic properties of multi-component crystalline materials. CASM can construct cluster expansion effective Hamiltonians of mixed discrete and continuous degrees of freedom, enabling treatment of strain, displacements, magnetic spin, and user defined degrees of freedom. CASM includes a C++ library with modules for crystallography, symmetry analysis, generating and evaluating cluster expansion basis functions, generating input structures for density functional theory (DFT) calculations, and Monte Carlo calculations. CASM includes Python packages for fitting cluster expansion coefficients and managing DFT calculations, and visualizing results. In this talk we will introduce using CASM as a library for developing new computational software tools and provide example use cases. |
Proceedings Inclusion? |
Definite: Other |