Energy theorems in constrained density-functional theory
- 20 March 1989
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 1 (11) , 1971-1981
- https://doi.org/10.1088/0953-8984/1/11/004
Abstract
The virial theorem is derived within a density-functional framework for enclosed many-electron systems subjected to external constraints. The scaling relations for the density and the energy density functionals for enclosed systems are defined, and a scheme for enforcing the virial theorem on the solution of a constrained density-functional calculation is proposed. The Hellmann-Feynman theorem for this case is also discussed.Keywords
This publication has 28 references indexed in Scilit:
- A new functional with homogeneous coordinate scaling in density functional theory: F [ ρ,λ]The Journal of Chemical Physics, 1985
- Density-determined orthonormal orbital approach to atomic energy functionalsa)The Journal of Chemical Physics, 1985
- Equation of state theories of condensed matter up to about 10 TPaPhysics Reports, 1983
- The constrained variational formulation of energy functionalsThe Journal of Chemical Physics, 1983
- Virial theorem and boundary conditions for approximate wave functionsInternational Journal of Quantum Chemistry, 1982
- Constraints and the Hellmann-Feynman theoremTheoretical Chemistry Accounts, 1980
- Generalized Hellmann-Feynman theorems and hypervirial theorems for X α-like methodsThe Journal of Chemical Physics, 1974
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964
- Bemerkung zum VirialsatzThe European Physical Journal A, 1930