Direct first principles algorithm for the universal electron density functional
- 1 July 1982
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 77 (1) , 396-398
- https://doi.org/10.1063/1.443619
Abstract
An explicit formula is provided giving a formal derivation of the exact universal electron density functional. This abstract theorem enables the derivaton of a funcional Taylor series expansion of this density functional about a reference density. Although wave funcion methods are used in the derivation, the final quantities may be evaluated by a variety of methods including nonwave fuction many‐body methods.Keywords
This publication has 9 references indexed in Scilit:
- Density functional theoryPhysics Today, 1982
- The role of single-particle density in chemistryReviews of Modern Physics, 1981
- Theory of Inhomogeneous Electron Systems: Spin‐Density‐Functional FormalismAdvances in Chemical Physics, 1980
- Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problemProceedings of the National Academy of Sciences, 1979
- Electronegativity: The density functional viewpointThe Journal of Chemical Physics, 1978
- The role of model systems in the few‐body reduction of the N‐fermion problemInternational Journal of Quantum Chemistry, 1978
- Density functional theory of interacting closed shell systems. II. The determination of charge densities and the Hellman–Feynman theoremThe Journal of Chemical Physics, 1975
- Force Constants in Hartree–Fock TheoryThe Journal of Chemical Physics, 1970
- Inhomogeneous Electron GasPhysical Review B, 1964