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Calculation of free energies from ab initio calculation

Research output: Contribution to journalArticle

Original languageEnglish
Article numberPII S0953-8984(02)27809-1
Pages (from-to)2975-3000
Number of pages26
JournalJournal of Physics: Condensed Matter
Volume14
Issue number11
StatePublished - 25 Mar 2002

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.

    Research areas

  • ORTHORHOMBIC MGSIO3 PEROVSKITE, PRINCIPLES MOLECULAR-DYNAMICS, EARTHS LOWER MANTLE, MONTE-CARLO METHOD, PHASE-TRANSITIONS, DISSOCIATIVE ADSORPTION, HIGH-PRESSURE, CRYSTAL-STRUCTURE, LATTICE-DYNAMICS, CORE CONDITIONS

ID: 11410735