Momentum-space formalism for the total energy of solids

1979/11/14 by Jisoon Ihm, Alex Zunger, Marvin L. Cohen · 11 citations
Physics and Astronomy · Chemistry · #Quantum Mechanics and Applications #Advanced Physical and Chemical Molecular Interactions #Quantum, superfluid, helium dynamics

paper · doi:10.1088/0022-3719/12/21/009

openalex publication_date 1979/11/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

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.

Citations

• Forces in Molecules
• On the Constitution of Metallic Sodium
• Self-Consistent Equations Including Exchange and Correlation Effects

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• Alex Zunger [wikipedia]