Reproducibility in density functional theory calculations of solids
نویسندگان
چکیده
منابع مشابه
Reproducibility in density functional theory calculations of solids.
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different ...
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ژورنال
عنوان ژورنال: Science
سال: 2016
ISSN: 0036-8075,1095-9203
DOI: 10.1126/science.aad3000