Exact differential equation for the density and ionization energy of a many-particle system
- 1 November 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 30 (5) , 2745-2748
- https://doi.org/10.1103/physreva.30.2745
Abstract
The ground-state density of a many-electron system obeys a Schrödinger-like differential equation for , which may be solved by standard Kohn-Sham programs. The exact local effective (nonexternal) potential, , is displayed explicitly in terms of wave-function expectation values, from which for all . A derivation for as implies that this new effective potential tends asymptotically to zero, as does the exact Kohn-Sham potential, with the highest occupied eigenvalue as the exact ionization energy. A new exact expression is also presented for the exchange-correlation hole density about an electron at , as .
Keywords
This publication has 21 references indexed in Scilit:
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982
- Electronegativity: The density functional viewpointThe Journal of Chemical Physics, 1978
- Long-range behavior of natural orbitals and electron densityThe Journal of Chemical Physics, 1976
- Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron densityThe Journal of Chemical Physics, 1975
- Asymptotic behavior of atomic bound state wave functionsJournal of Mathematical Physics, 1973
- Origin of Bound States ofAtoms on Free SuperfluidSurfacesPhysical Review A, 1971
- Long-Range Behavior of Hartree-Fock OrbitalsPhysical Review B, 1969
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964
- Quantum Mechanics of One- and Two-Electron AtomsPublished by Springer Nature ,1957