Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem

Author

William Ben CarlenFollow

Date of Award

8-2010

Degree Type

Dissertation

Degree Name

Doctor of Philosophy

Major

Chemistry

Major Professor

Robert J. Harrison

Committee Members

Craig E. Barnes, Thomas J. Papenbrock, Charles Feigerle, Robert J. Hinde

Abstract

Density functional theory is used to calculate the core excitation spectra of titanium structures. Specifically, the core-hole approximation is used. In this scenario, the excitation energies of core electrons are calculated using the approximation that the core energy level be frozen throughout the relaxation process of the orbitals. This allows a more acurate determination of the resulting X-ray spectra. The method described has been implemented in an NWChem module.

Recommended Citation

Carlen, William Ben, "Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem. " PhD diss., University of Tennessee, 2010.
https://trace.tennessee.edu/utk_graddiss/767