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Mohan Chen edited this page Feb 9, 2021 · 2 revisions

Welcome to the abacus-develop wiki!

ABACUS is an electronic structure package based on density functional theory. ABACUS features systematically improvable atomic orbitals. ABACUS can efficiently perform ground-state calculations for large systems containing thousands of atoms. Now the code is developed by the ABACUS team distributed at USTC, IOP-CAS, and Peking University.

Starting from 2021-01, the ABACUS team decides to put the source code on Github with the LGPL license.

More information will come out very soon...

Some recent publications:

  1. Daye Zheng, Zhen-Xiong Shen, Mohan Chen, Xinguo Ren, Lixin He Retention and recycling of deuterium in liquid lithium-tin slab studied by first-principles molecular dynamics Journal of Nuclear Materials 543 (2021) 152542

  2. Lian-Wei Wang, Li-Shan Xie, Peng-Xiang Xu and Ke Xia First-principles study of magnon-phonon interactions in gadolinium iron garnet PHYSICAL REVIEW B 101, 165137 (2020)

  3. Yu Zheng, Lei Liu, Hanqing Nan, Zhen-Xiong Shen, Ge Zhang, Duyu Chen, Lixin He, Wenxiang Xu, Mohan Chen, Yang Jiao, Houlong Zhuang Disordered hyperuniformity in two-dimensional amorphous silica Sci. Adv. 2020; 6 : eaba0826

  4. Xuecheng Shao, Xin Qu, Siyu Liu, Lihua Yang, Jinghai Yang, Xiaohui Liu, Xin Zhong, Shuai Sun, G. Vaitheeswaran and Jian Lv Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages RSC Adv., 2019, 9, 2870

  5. Hai Yang, Linwei Chen, Fuxiang He, Jiaqing Zhang, Yuezhan Feng, Lukang Zhao, Bin Wang, Lixin He, Qiaobao Zhang, and Yan Yu Optimizing the Void Size of Yolk−Shell Bi@Void@C Nanospheres for High-Power-Density Sodium-Ion Batteries Nano Lett. 20, 758 (2020)

  6. Yue Liu, Xinguo Ren, Lixin He A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions J. Chem. Phys. 21, 215102 (2019)

  7. Qianpeng Wang, Daye Zheng, Lixin He, Xinguo Ren Cooperative Effect in a Graphite Intercalation Compound: Enhanced Mobility of AlCl4 in the Graphite Cathode of Aluminum-Ion Batteries Phys. Rev. Appl. 4, 044060 (2019)

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