Momentum-space formalism for the total energy of solids
- 14 November 1979
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 12 (21) , 4409-4422
- https://doi.org/10.1088/0022-3719/12/21/009
Abstract
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.Keywords
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