Calculation of free energies fromab initiocalculation
- 8 March 2002
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 14 (11), 2975-3000
- https://doi.org/10.1088/0953-8984/14/11/311
Abstract
The calculation of total energy from electronic structure is now well established, and recent interest has moved to evaluation of free energies and equations of state. This paper discusses various methods for evaluating free energies, for equilibrium phases, for reaction pathways and for phase transformations.Keywords
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