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

  title={Large-scale ab initio simulations based on systematically improvable atomic basis},
  author={Pengfei Li and Xiaohui Liu and Mohan Chen and Peize Lin and Xinguo Ren and Lin Lin and Chao Yang and Lixin He},
  journal={arXiv: Materials Science},
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, Guo and He [J. Phys.:Condens. Matter \textbf{22}, 445501 (2010)]. Benchmark results are presented for a variety of systems include molecules, solids… Expand
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