期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 23, 期 4, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/4/045006
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资金
- Swedish Research Council
- Swedish Energy Agency
- Swedish Steel Producers' Association
- Hungarian Scientific Research Fund
We compare the performances of three common gradient-level exchange-correlation functionals for metallic bulk, surface and vacancy systems. We find that approximations which, by construction, give similar results for the jellium surface, show large deviations for realistic systems. The particular charge density and density gradient dependence of the exchange-correlation energy densities are shown to be the reason behind the obtained differences. Our findings confirm that both the global (total energy) and the local (energy density) behavior of the exchange-correlation functional should be monitored for a consistent functional design.
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