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

2015/02/28 by Pengfei Li, Li, Pengfei, Xiaohui Liu +13 · 15 citations
Materials Science · Physics and Astronomy · #Electron and X-Ray Spectroscopy Techniques #Surface and Thin Film Phenomena #Machine Learning in Materials Science

paper · pdf · doi:10.48550/arxiv.1503.00097

Abstract

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 22, 445501 (2010)]. Benchmark results are presented for a variety of systems include molecules, solids, surfaces, and defects. All results show that the ABACUS package with its associated atomic basis sets is an efficient and reliable tool for simulating both small and large-scale materials.

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