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| 1 | +@Article{Li_ComputMaterSci_2016_v112_p503, |
| 2 | + author = {Pengfei Li and Xiaohui Liu and Mohan Chen and Peize Lin and Xinguo Ren |
| 3 | + and Lin Lin and Chao Yang and Lixin He}, |
| 4 | + title = {{Large-scale ab initio simulations based on systematically improvable |
| 5 | + atomic basis}}, |
| 6 | + journal = {Comput. Mater. Sci.}, |
| 7 | + year = 2016, |
| 8 | + volume = 112, |
| 9 | + pages = {503--517}, |
| 10 | + doi = {10.1016/j.commatsci.2015.07.004}, |
| 11 | +} |
1 | 12 | @Article{Liu_PhysRevB_2022_v106_p125132, |
2 | 13 | author = {Qianrui Liu and Mohan Chen}, |
3 | 14 | title = {{Plane-wave-based stochastic-deterministic density functional theory |
@@ -118,27 +129,6 @@ @Article{Lin_JPhysCondensMatterInstPhysJ_2013_v25_p295501 |
118 | 129 | PEXSI does not lead to loss of the accuracy required in a practical |
119 | 130 | DFT calculation.}, |
120 | 131 | } |
121 | | -@Article{Li_arXiv_2015_p1503.00097, |
122 | | - author = {Pengfei Li and Xiaohui Liu and Mohan Chen and Peize Lin and Xinguo Ren |
123 | | - and Lin Lin and Chao Yang and Lixin He}, |
124 | | - title = {{Large-scale ab initio simulations based on systematically improvable |
125 | | - atomic basis}}, |
126 | | - journal = {arXiv}, |
127 | | - year = 2015, |
128 | | - pages = {1503.00097}, |
129 | | - doi = {10.48550/arXiv.1503.00097}, |
130 | | - abstract = {We present a first-principles computer code package (ABACUS) that is |
131 | | - based on density functional theory and numerical atomic basis sets. |
132 | | - Theoretical foundations and numerical techniques used in the code are |
133 | | - described, with focus on the accuracy and transferability of the |
134 | | - hierarchical atomic basis sets as generated using a scheme proposed by |
135 | | - Chen, Guo and He [J. Phys.:Condens. Matter |
136 | | - {\textbackslash}textbf{\{}22{\}}, 445501 (2010)]. Benchmark results |
137 | | - are presented for a variety of systems include molecules, solids, |
138 | | - surfaces, and defects. All results show that the ABACUS package with |
139 | | - its associated atomic basis sets is an efficient and reliable tool for |
140 | | - simulating both small and large-scale materials.}, |
141 | | -} |
142 | 132 | @Article{Liu_JChemPhys_2017_v147_p64505, |
143 | 133 | author = {Xiaohui Liu and Daye Zheng and Xinguo Ren and Lixin He and Mohan Chen}, |
144 | 134 | title = {{First-principles molecular dynamics study of deuterium diffusion in |
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