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

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

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...

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Bibliographic Details
Main Author: Carlen, William Ben
Format: Others
Published: Trace: Tennessee Research and Creative Exchange 2010
Subjects:
excited states
core-hole
X-ray
absorption
Physical Chemistry
Online Access:http://trace.tennessee.edu/utk_graddiss/767
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spelling ndltd-UTENN-oai-trace.tennessee.edu-utk_graddiss-18242011-12-13T16:03:32Z Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem Carlen, William Ben 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. 2010-08-01 text application/pdf http://trace.tennessee.edu/utk_graddiss/767 Doctoral Dissertations Trace: Tennessee Research and Creative Exchange excited states core-hole X-ray absorption Physical Chemistry
collection NDLTD
format Others
sources NDLTD
topic excited states
core-hole
X-ray
absorption
Physical Chemistry
spellingShingle excited states
core-hole
X-ray
absorption
Physical Chemistry
Carlen, William Ben
Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
description 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.
author Carlen, William Ben
author_facet Carlen, William Ben
author_sort Carlen, William Ben
title Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
title_short Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
title_full Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
title_fullStr Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
title_full_unstemmed Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
title_sort density functional calculation of x-ray absorption spectra within the core hole approximation: an implementation in nwchem
publisher Trace: Tennessee Research and Creative Exchange
publishDate 2010
url http://trace.tennessee.edu/utk_graddiss/767
work_keys_str_mv AT carlenwilliamben densityfunctionalcalculationofxrayabsorptionspectrawithinthecoreholeapproximationanimplementationinnwchem
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