Ensuring the constancy of the chemical potential within the local-density approximation for exchange and correlation: Implications for near-edge x-ray-absorption fine structure

Journal Article · Mon May 15 00:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.51.13015· OSTI ID:69457

Shneerson, V L; Tysoe, W T ^[1]; Saldin, D K ^[2]

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1. Department of Chemistry and Laboratory for Surface Studies, University of Wisconsin-Milwaukee, P.O. Box 413, Milwaukee, Wisconsin 53201 (United States)
2. Department of Physics and Laboratory for Surface Studies, University of Wisconsin-Milwaukee, P.O. Box 413, Milwaukee, Wisconsin 53201 (United States)

We investigate the correct implementation of the exchange-correlation potential for the excited core electron in near-edge x-ray-absorption fine structure (NEXAFS). We examine the effects on NEXAFS spectra of the ground-state Slater and excited-state Dirac-Hara exchange potentials and current implementations of the Hedin-Lundqvist exchange-correlation potential on the muffin-tin model. For a test case of gas-phase acetylene, we find good agreement with prior experimental spectra only with the Hedin-Lundqvist potential implemented on the local-density approximation with a Thomas-Fermi-like requirement of constancy of the chemical potential.

• DOE Contract Number: FG02-92ER14289
• OSTI ID: 69457
• Journal Information: Physical Review, B: Condensed Matter, Vol. 51, Issue 19; Other Information: PBD: 15 May 1995
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ACETYLENE
ABSORPTION SPECTRA
ELECTRON CORRELATION
FERMI LEVEL
COLLECTIVE EXCITATIONS
EXCHANGE INTERACTIONS