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- W2147111141 abstract "The random-phase approximation (RPA) for molecular crystals is extended in order to calculate thermodynamic properties. A recursion formula for thermodynamic averages of products of mean-field excitation and deexcitation operators is derived. With this formula the thermodynamic average of any operator can be obtained in the RPA by writing the operator in terms of mean-field (de)excitation operators. The energy of ensuremath{alpha}-${mathrm{N}}_{2}$ is thus calculated as a function of pressure and temperature. The specific heat, free energy, cell parameter, isothermal compressibility, and expansion coefficient are derived from the energy. The elastic constants and the Gruneisen parameters of ensuremath{alpha}-${mathrm{N}}_{2}$ are also given." @default.
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- W2147111141 date "1988-12-01" @default.
- W2147111141 modified "2023-09-25" @default.
- W2147111141 title "Calculation of thermodynamic properties using the random-phase approximation:α-N2" @default.
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- W2147111141 doi "https://doi.org/10.1103/physrevb.38.11711" @default.
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