Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
نویسندگان
چکیده
منابع مشابه
All-electron Density Functional Theory and Time- Dependent Density Functional Theory with Finite Elements
The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.82.161418