Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model
نویسندگان
چکیده
منابع مشابه
Calculation of Thermodynamic Properties of the Quasi-one Dimensional Liquid 3He at Finite Temperature
We have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3He such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. We have employed the Lennard-Jones potential as the inter-atomic interaction. We have seen that the total energy increases by increasing both temperature and density....
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5132332