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

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Description

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 ... continued below

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15 p.

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Desjarlais, Michael Paul & Muller, Richard Partain February 1, 2006.

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Description

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.

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15 p.

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  • Report No.: SAND2006-0384
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/882049 | External Link
  • Office of Scientific & Technical Information Report Number: 882049
  • Archival Resource Key: ark:/67531/metadc873218

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  • February 1, 2006

Added to The UNT Digital Library

  • Sept. 21, 2016, 2:29 a.m.

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  • Nov. 28, 2016, 1:57 p.m.

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Desjarlais, Michael Paul & Muller, Richard Partain. Exchange-only optimized effective potential calculation of excited state spectra for He and Be atoms., report, February 1, 2006; United States. (digital.library.unt.edu/ark:/67531/metadc873218/: accessed August 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.