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A momentum-space formalism for calculating the total energy of solids is derived. This formalism is designed particularly for application with the self-consistent pseudopotential method. In the present formalism, the total energy is obtained through band-structure calculations without involving additional integrations. The Hellman-Feynman theorem is derived, as is a modified virial relation for the pseudopotential Hamiltonian which provides an alternative way of calculating forces and total energies.
Ihm et al. (1979) studied this question.