Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
- 1 May 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 43 (9) , 4637-4646
- https://doi.org/10.1103/physreva.43.4637
Abstract
The exact exchange-correlation functional [n] must be approximated in density-functional theory for the computation of electronic properties. By the coupling-constant integration (adiabatic-connection) formula we know that [n]=([n]-U[n])dα, where [n] is the electron-electron repulsion energy of , which is that wave function that yields the density n and minimizes 〈T^+αV〉. Here α is the coupling constant. Consequently, knowledge of the behavior of [n] as a function of α ensures knowledge of [n]. With this in mind and for the purpose of approximating , it was previously established that (∂/∂α)≤0. The present paper reveals that [n]=α[], where (x,y,z)=n(βx,βy,βz), and where β is a coordinate scale factor.
Keywords
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