Comparison of local and non‐local DFT in metal clusters
作者:
N. Nafari,
M. Payami Shabestar,
期刊:
AIP Conference Proceedings
(AIP Available online 1992)
卷期:
Volume 286,
issue 1
页码: 30-37
ISSN:0094-243X
年代: 1992
DOI:10.1063/1.44704
出版商: AIP
数据来源: AIP
摘要:
Here we have compared the results of applying the local and non‐local density‐functional theory to the sodium clusters, NaN(N= 2–100), in the jellium approximation. By using the non‐local exchange‐correlation energy functional proposed by Gunnarsson and Jones and employed by Ossicini and coworkers, we have calculated the ground state and ionization energies of these clusters. The self‐consistent spinless solution of the Kohn‐Sham equations shows a difference of 7 to 19 percent in the ground state energies when the local density approximation (LDA) is compared with the non‐local one. Also a difference of 3 to 7 percent is seen in the calculation of ionization energies. We conclude that these differences will result in noticeable changes in the cluster configurations.
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