Abstract / Description of output
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.
Original language | English |
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Article number | PII S0953-8984(02)27809-1 |
Pages (from-to) | 2975-3000 |
Number of pages | 26 |
Journal | Journal of Physics: Condensed Matter |
Volume | 14 |
Issue number | 11 |
Publication status | Published - 25 Mar 2002 |
Keywords / Materials (for Non-textual outputs)
- ORTHORHOMBIC MGSIO3 PEROVSKITE
- PRINCIPLES MOLECULAR-DYNAMICS
- EARTHS LOWER MANTLE
- MONTE-CARLO METHOD
- PHASE-TRANSITIONS
- DISSOCIATIVE ADSORPTION
- HIGH-PRESSURE
- CRYSTAL-STRUCTURE
- LATTICE-DYNAMICS
- CORE CONDITIONS