Recent developments in ab initio thermodynamics
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چکیده
منابع مشابه
Recent Developments in ab initio Thermodynamics
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 integration and the importance of well-adapted reference systems in the computation of the free energ...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2000
ISSN: 0020-7608,1097-461X
DOI: 10.1002/(sici)1097-461x(2000)77:5<871::aid-qua8>3.0.co;2-3