Densityfunctional exchangecorrelation potentials and orbital eigenvalues for light atoms
(1984) In Physical Review A 29(5). p.23222330 Abstract
 Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the HohenbergKohnSham density functionals and exchangecorrelation (groundstate) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied densityfunctional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact densityfunctional (DF) results with those obtained in the localdensity (LD) approximation. We find that the LD theory approximates the exchangecorrelation energy rather well,... (More)
 Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the HohenbergKohnSham density functionals and exchangecorrelation (groundstate) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied densityfunctional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact densityfunctional (DF) results with those obtained in the localdensity (LD) approximation. We find that the LD theory approximates the exchangecorrelation energy rather well, but that it gives larger errors in the exchangecorrelation potential and in the DF orbital eigenvalues. In all cases we have found that the LD error in the orbital eigenvalue is larger than the difference between the true DF eigenvalue and the corresponding exact excitation energy. Possible implications of these results for solidstate work are briefly discussed. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/8772667
 author
 Almbladh, CarlOlof ^{LU} and Pedroza, Antonio Carlos
 organization
 publishing date
 1984
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Physical Review A
 volume
 29
 issue
 5
 pages
 2322  2330
 publisher
 American Physical Society
 external identifiers

 Scopus:0001754877
 language
 English
 LU publication?
 yes
 id
 4c9e51b1336a41aebd3dae4f71d07c2e (old id 8772667)
 date added to LUP
 20160227 01:10:28
 date last changed
 20161115 15:09:45
@misc{4c9e51b1336a41aebd3dae4f71d07c2e, abstract = {Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the HohenbergKohnSham density functionals and exchangecorrelation (groundstate) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied densityfunctional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact densityfunctional (DF) results with those obtained in the localdensity (LD) approximation. We find that the LD theory approximates the exchangecorrelation energy rather well, but that it gives larger errors in the exchangecorrelation potential and in the DF orbital eigenvalues. In all cases we have found that the LD error in the orbital eigenvalue is larger than the difference between the true DF eigenvalue and the corresponding exact excitation energy. Possible implications of these results for solidstate work are briefly discussed.}, author = {Almbladh, CarlOlof and Pedroza, Antonio Carlos}, language = {eng}, number = {5}, pages = {23222330}, publisher = {ARRAY(0x8f04ad8)}, series = {Physical Review A}, title = {Densityfunctional exchangecorrelation potentials and orbital eigenvalues for light atoms}, volume = {29}, year = {1984}, }