期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 112, 期 -, 页码 503-517出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2015.07.004
关键词
First-principles; Computer code package; Large scale; Atomic basis
资金
- Chinese National Fundamental Research Program [2011CB921200]
- National Natural Science Funds for Distinguished Young Scholars
- Chinese National Science Foundation [11374275, 11374276]
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 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. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据