Exchange-only optimized effective potential calculation of excited state spectra for He and Be atoms.

Desjarlais, Michael Paul ; Muller, Richard Partain

Sandia National Laboratories

关键词: Spectra;    Potential Energy;    36 Materials Science;    Atoms;    Beryllium;   

DOI  :  10.2172/882049
RP-ID  :  SAND2006-0384
RP-ID  :  AC04-94AL85000
RP-ID  :  882049

美国|英语

来源: UNT Digital Library

【 摘 要 】

The optimized effective potential (OEP) method allows orbital-dependent functionals to be used in density functional theory (DFT), which, in particular, allows exact exchange formulations of the exchange energy to be used in DFT calculations. Because the exact exchange is inherently self-interaction correcting, the resulting OEP calculations have been found to yield superior band-gaps for condensed-phase systems. Here we apply these methods to the isolated atoms He and Be, and compare to high quality experiments and calculations to demonstrate that the orbital energies accurately reproduce the excited state spectrum for these species. These results suggest that coupling the exchange-only OEP calculations with proper (orbital-dependent or other) correlation functions might allow quantitative accuracy from DFT calculations.