most citedLarge-scale ab initio simulations based on systematically improvable atomic basis

4 citations · 4 across the 1 of their papers we have counts for

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1 paper

cond-mat.mtrl-sci2015★ 4 cited

Large-scale ab initio simulations based on systematically improvable atomic basis

Pengfei Li, Xiaohui Liu, Mohan Chen +5

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 techn…