Calculation of the work function with a local basis set
نویسندگان
چکیده
منابع مشابه
6 Calculation of the work function with a local basis set
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all regions of space, which is apparently straightforward to achieve with plane wave basis sets, but more difficult with local basis sets. To overcome this, a re...
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ژورنال
عنوان ژورنال: Surface Science
سال: 2006
ISSN: 0039-6028
DOI: 10.1016/j.susc.2006.10.025