Recent developments in ab initio thermod
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D. Alfè; G. A. de Wijs; G. Kresse; M. J. Gillan
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Article
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2000
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John Wiley and Sons
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English
β 199 KB
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It has recently become possible to calculate the free energy and other thermodynamic functions of solids and liquids using density functional theory to treat the quantum mechanics of the electrons. We present the main ideas that have made this possible, emphasizing the key role of thermodynamic inte