A New Theoretical Approach to Calculate Total Energy Differences in Solids. Application for the Tetragonal Shear Moduli of fcc Transition Metals
A new approach for ground state energy calculations, based on the density functional formalism, is proposed. It uses the extremum property that first order variations of the electronic density around the ground state, result in second order total energy variations, and also an analogous property obtained for the ground state kinetic energy of non-interacting electrons. In addition to this, a new method, the LECA, is introduced, which enables us to gain a further order accuracy by error cancellation. So, having the possibility to use approximate densities, we can calculate the total energy differences, including the leading non-local exchange-correlation terms which are minimized to zero. The method is applied for the tetragonal shear moduli of the seven fcc transition metals. The results agree with experiment and include a prediction for Rhodium.
KeywordsGround State Energy Ground State Density Total Energy Difference Density Functional Formalism Total Ground State Energy
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