Thesis are Density Functional Derivatives Really Local Functions

Thesis Are density functional derivatives really local functions 2 

Exchange and correlation energy in linear-response theory 7 

Antithesis Orbital functional derivatives define linear operators 9 

ADVANCES IN QUANTUM CHEMISTRY, VOLUME 43 ISSN 0065-3276 DOI 10.1016/S0065-3276(03)43001-3 

In Kohn-Sham (KS) density functional theory (DFT), the occupied orbital functions of a model state are derived by minimizing the ground-state energy functionals of Hohenberg and Kohn. It has been assumed for some time that effective potentials in the orbital KS equations are always equivalent to local potential functions. When tested by accurate model calculations, this locality assumption is found to fail for more than two electrons. Here this failure is explored in detail. The sources of the locality hypothesis in current DFT thinking are examined, and it is shown how the theory can be extended to an orbital functional theory (OFT) that removes the inconsistencies and paradoxes. 

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THESIS ARE DENSITY FUNCTIONAL DERIVATIVES REALLY LOCAL FUNCTIONS ... 

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