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KIAM Preprint № 48, Moscow, 2012
Authors: Kosterin N.N., Novikov V. G., Grushin A. S.
Cold curve construction by using quasizonemodel and ABINIT code
Abstract:
The procedure of cold curve construction is discussed in this paper. The main tools are the ABINIT code, which implements electron density functional method,and the TH_BAND code, based on quasizone model. Since the ABINIT code uses pseudopotential approximation, its base domain is limited within narrow region close to normal density. Outside this region the dependencies of pressure and specific internal energy are sewed together with TH_BAND code results. As an example, calculations for aluminum, tungsten and xenon have been performed and presented in this work along with a short analysis of several types of pseudopotentials.
Keywords:
Ab initio calculation, density functional method, Hartree-Fock-Slater model, average ion approximation, equation of state, pseudopotential.
Publication language: russian, pages: 24
Research direction:
Mathematical modelling in actual problems of science and technics
Source text: