Large-scale ab initio simulations based on systematically improvable atomic basis
نویسندگان
چکیده
منابع مشابه
Large-scale ab initio simulations based on systematically improvable atomic basis
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the accuracy and transferability of the hierarchical atomic basis sets as generated using a scheme proposed by Chen et al. (2010). Benchmark results are presented fo...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2016
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2015.07.004