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USING A SELF-CONSISTENT FIELD METHOD TO CALCULATE THERMODYNAMIC ELECTRON FUNCTIONS FOR SIMPLE MATERIALS

G. V. Sinko
Vant. Ser. Metodiki i Programmy Chislennogo Resheniya Zadach Matematicheskoy Fiziki 1982. Вып.3. С. 38-46.

      The problem for deriving an electron equation-of-state in a given material by a self-consistent field method is considered. Thermodynamic consistency of expressions for energy, entropy, and pressure in Hartree-Fock approximation is shown. A local exchange approximation (Hartree-Fock-Slater approximation) is introduced on step-by-step basis, along with the expressions consistency for thermodynamic functions in this approximation. A relatively simple method for calculating thermodynamic electron functions in an arbitrary temperature and density material is proposed.










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