Systematically improvable optimized atomic basis sets forab initiocalculations
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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New correlation consistent-like basis sets have been developed for the post-d group 13–15 elements ~Ga–As, In–Sb, Tl–Bi! employing accurate, small-core relativistic pseudopotentials. The resulting basis sets, which are denoted cc-pVnZ-PP, are appropriate for valence electron correlation and range in size from (8s7p7d)/@4s3p2d# for the cc-pVDZ-PP to (16s13p12d3 f 2g1h)/ @7s7p5d3 f 2g1h# for the ...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2010
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/22/44/445501