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Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

✍ Scribed by He, Lianhua; Liu, Fang; Hautier, Geoffroy; Oliveira, Micael J. T.; Marques, Miguel A. L.; Vila, Fernando D.; Rehr, J. J.; Rignanese, G.-M.; Zhou, Aihui


Book ID
121528397
Publisher
The American Physical Society
Year
2014
Tongue
English
Weight
951 KB
Volume
89
Category
Article
ISSN
1098-0121

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## Abstract Time‐dependent density functional theory (TDDFT) is employed to investigate exchange‐correlation‐functional dependence of the vertical core‐excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi