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Constraints on density functionals and density functional derivatives
- Source :
- The Journal of Chemical Physics. 110:1873-1878
- Publication Year :
- 1999
- Publisher :
- AIP Publishing, 1999.
-
Abstract
- In order to improve approximations to density functionals such as the exchange–correlation functional, Exc[ρ], and the independent Fermion kinetic energy functional, Ts[ρ], it is essential to have information on the behavior of the exact functionals. Any approximation should then be made to satisfy these conditions. With this in mind, constraints on functionals and functional derivatives which reflect stability against translation, rotation and uniform scaling of the charge density for electrons moving in a fixed external potential, are derived from the minimal property of the energy functional F[ρ]=Ts[ρ]+U[ρ]+Exc[ρ] when evaluated at a v-representable density ρ(r).
- Subjects :
- Physics
Computational chemistry
Orbital-free density functional theory
Runge–Gross theorem
General Physics and Astronomy
Charge density
Density functional theory
Physical and Theoretical Chemistry
Local-density approximation
Electronic density
Energy functional
Mathematical physics
Hybrid functional
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 110
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi...........dd785ba15d568f1adce734e3ac6f6a08
- Full Text :
- https://doi.org/10.1063/1.477871