Momentum-space formalism for the total energy of solids
Формализм в пространстве импульсов для полной энергии твердых тел
1979-11-14
SCID: 54.1/7zukm9ej
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Hellmann-Feynman theoremband-structure calculationsmomentum-space formalismself-consistent pseudopotential methodtotal energy of solids
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Abstract (AI)
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.
Key Findings
1
A modified virial relation for the pseudopotential Hamiltonian provides an alternative method for calculating forces and total energies.
2
A momentum-space formalism is derived for calculating the total energy of solids, particularly within self-consistent pseudopotential methods.
3
The Hellmann–Feynman theorem is derived within this momentum-space framework.
4
The formalism obtains total energies directly from band-structure calculations without requiring additional integrations.
Research Object
solids treated with the self-consistent pseudopotential method
Research Subject
momentum-space calculation of total energy, forces, and related virial relations from band-structure calculations without additional integrations
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1979-11-14
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