ABACUS is a density functional package developed by our group and many collaborators
See more information on github: https://github.com/deepmodeling/abacus-develop
The official website of ABACUS is http://abacus.ustc.edu.cn/main.htm
Here is a collection of PUBLICATIONS related to review or usage of ABACUS in research activities
Last update: 2025-01-23
1. Mohan Chen, Wei Fang, G.-Z. Sun, G.-C. Guo, and Lixin He*, “Method to construct transferable minimal basis sets for ab initio calculations,” Phys. Rev. B, 80, 165121 (2009).
2. Mohan Chen, Guang-Can Guo, and Lixin He*, “Systematically improvable optimized atomic sets for ab initio calculations,” J. Phys.: Condens. Matter, 22, 445501 (2010).
3. Mohan Chen, Guang-Can Guo, and Lixin He*, “Electronic structure interpolation via atomic orbitals,” J. Phys.: Condens. Matter, 23, 325501 (2011).
4. Lin Lin, Mohan Chen, Chao Yang, and Lixin He, “Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion,” J. Phys.: Condens. Matter, 25, 295501 (2013).
5. 赵慰，赵永华，刘晓辉，何力新，"第一性原理计算软件包在GPU集群上的加速," 计算机科学与探索 8, 897 (2014).
6. Xiaohui Liu, Mohan Chen, Pengfei Li, Yu Shen, Xinguo Ren*, Guang-Can Guo, and Lixin He*, “Introduction to first-principles simulation package ABACUS based on systematically improvable atomic orbitals,” Acta Physics Sinica, 64, 187104 (2015).
7. 沈瑜，李会民，刘晓辉，"第一性原理计算软件包ABACUS中格点积分的优化," 科研信息化技术与应用 6, 12 (2015).
8. Pengfei Li, Xiaohui Liu, Mohan Chen*, Peize Lin, Xinguo Ren*, Lin Lin, Chao Yang, and Lixin He*, “Large-scale ab initio simulations based on systematically improvable atomic basis,” Comp. Mater. Sci., 112, 503 (2016).
9. Xiaohui Liu, Daye Zheng (co-first author), Xinguo Ren, Lixin He*, and Mohan Chen*, “First-principles molecular dynamics study of deuterium diffusion in liquid tin,” J. Chem. Phys., 147, 064505 (2017).
10. Pengfei Li, Xinguo Ren, and Lixin He, "First-principles calculations and model analysis of plasmon excitations in graphene and graphene/hBN heterostructure," Phys. Rev. B 96, 165417 (2017).
11. Xiaohui Liu, Yuhan Qi, Daye Zheng, Chen Zhou, Lixin He*, Fang Huang*, "Diffusion coefficients of Mg isotopes in MgSiO3 and Mg2SiO4 melts calculated by first-principles molecular dynamics simulations," Geochim. Cosmochim. Acta., 223, 364 (2018).
12. Xuecheng Shao#, Xin Qu#*, Siyu Liu, Lihua Yang*, Jinghai Yang, Xiaohui Liu, Xin Zhong*, Shuai Sun, G. Vaitheeswaran, Jian Lv*, "Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages," Rsc Adv., 9, 2870 (2019).
13. 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., 12, 44060 (2019).
14. 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., 151, 215102 (2019).
15. Hai Yang, Lin-Wei Chen, Fuxiang He, Jiaqing Zhang, Yuezhan Feng, Lukang Zhao, Bin Wang, Lixin He, Qiaobao Zhang*, Yan Yu*, "Optimizing the void size of Yolk-shell BiVoidC nanospheres for high-power-density sodium-Ion batteries," Nano Lett., 20, 758 (2020).
16. Peize Lin, Xinguo Ren*, Lixin He*, "Accuracy of localized resolution of the Identity in periodic hybrid functional calculations with numerical atomic orbitals," J. Phys. Chem. Lett., 11, 3082 (2020).
17. 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., 6, eaba0826 (2020).
18. Lian-Wei Wang, Li-Shan Xie, Peng-Xiang Xu, Ke Xia*, "First-principles study of magnon-phonon interactions in gadolinium iron garnet," Phys. Rev. B, 101, 165137 (2020).
19. Daye Zheng, Zhen-Xiong Shen, Mohan Chen*, Xinguo Ren, and Lixin He*, "Retention and recycling of deuterium in liquid lithium-tin slab studied by first-principles molecular dynamics," J. Nucl. Mater., 543, 152542 (2021).
20. Yu Liu, Xiaohui Liu, Mohan Chen*, "Copper-doped beryllium and beryllium oxide interface: a first-principles study," J. Nucl. Mater., 545, 152733 (2021).
21. Peize Lin, Xinguo Ren*, Lixin He*, "Efficient hybrid density functional calculations for large periodic systems using numerical atomic orbitals," J. Chem. Theory Comput., 17, 222 (2021).
22. Sunila Bakhsh, Xiaohui Liu, Yanyong Wang, Lixin He, Xinguo Ren*, "Beryllium and magnesium metal clusters: new globally stable structures and G0W0 calculations," J. Phys. Chem., A, 125, 1424 (2021).
23. Daye Zheng, Xinguo Ren*, Lixin He*, "Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks," Comput. Phys. Commun., 267, 108043 (2021).
24. Qianpeng Wang, Daye Zheng, Lixin He*, Xinguo Ren*, "Peculiar diffusion behavior of AlCl4 intercalated in graphite from nanosecond-long molecular dynamics simulations," Chin. Phys, B, 30, 107102 (2021).
25. Peize Lin, Xinguo Ren*, Lixin He*, "Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions," Phys. Rev. B, 103, 235131 (2021).
26. Gan Jin, Daye Zheng, and Lixin He*, "Calculation of Berry curvature using non-orthogonal atomic orbitals," J. Phys.: Condens. Matter 33, 325503 (2021).
27. Fuxiang He, Xinguo Ren*, Jun Jiang*, Guozhen Zhang*, Lixin He*, "Real-time, time-dependent density functional theory study on photoinduced isomerizations of azobenzene under a light field," J. Phys. Chem. Lett., 13, 427 (2022).
28. Yu Liu, Xinlong Ding, Mohan Chen, and Shenzhen Xu*, "A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change," Phys. Chem. Chem. Phys., 24, 15511 (2022).
29. Xin Qu, Peng Xu, Hong Jiang*, Lixin He*, Xinguo Ren*, "DFT+U within the framework of linear combination of numerical atomic orbitals," J. Chem. Phys., 156, 234104 (2022).
30. Zujian Dai, Gan Jin, Lixin He*, "First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method," Comput. Mater. Sci., 213, 111656 (2022).
31. Xin Qu, Peng Xu, Rusong Li, Gang Li*, Lixin He*, Xinguo Ren*, "Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: formulation and benchmarks," J. Chem. Theory Comput., 18, 5589 (2022).
32. Yuyang Ji, Peize Lin, Xinguo Ren, Lixin He*, "Reproducibility of hybrid density functional calculations for equation-of-sate properties and band gaps," J. Phys. Chem., A, 126, 5924 (2022).
33. Qianrui Liu and Mohan Chen*, "Plane-wave-based stochastic-deterministic density functional theor for extended systems," Phys. Rev. B, 106, 125132 (2022).
34. Wenfei Li#, Qi Ou#, Yixiao Chen, Yu Cao, Renxi Liu, Chunyi Zhang, Daye Zheng, Chun Cai, Xifan Wu, Han Wang*, Mohan Chen*, Linfeng Zhang*, "DeePKS+ABACUS as a bridge between expensive quantum mechanical models and machine learning potentials," J. Phys. Chem. A, 126, 9154 (2022).
35. Duyu Chen#*, Yu Liu#, Yu Zheng, Houlong Zhuang, Mohan Chen, and Yang Jiao, "Disordered hyperuniform quasi-1D materials," Phys. Rev. B, 106, 235427 (2022).
36. Pengfei Li*, Rong Shi, Peize Lin, and Xinguo Ren*, "First-principles calculations of plasmon excitations in graphene, silicene, and germanene," Phys. Rev. B., 107, 035433 (2023).
37. Gan Jin, Hongsheng Pang, Yuyang Ji, Zujian Dai, Lixin He*, "PYATB: an efficient Python package for electronic structure calculations using ab initio tight-binding model," Comput. Phys. Commun., 291, 108844 (2023).
38. Zujian Dai, Gan Jin, Lixin He*, "Interplay between magnetic structures and surface states in MnBi2Te4 from first-principles studies," Phys. Rev. B, 108, 85112. (2023).
39. Renxi Liu, Daye Zheng, Xinyuan Liang, Xinguo Ren, Mohan Chen and Wenfei Li*, "Implementation of the meta-GGA Exchange-Correlation Functional in Numerical Atomic Orbital Basis: With Systematic testing on SCAN, rSCAN, and r2SCAN functionals," J. Chem. Phys., 159, 074109 (2023).
40. Liang Sun, Yuanbo Li and Mohan Chen*, "Truncated non-local kinetic energy density functionals for simple metals and Si," Phys. Rev. B., 108, 075158 (2023).
41. Qi Ou, Ping Tuo, Wenfei Li, Xiaoxu Wang, Yixiao Chen, Linfeng Zhang*, "DeePKS model for halide perovskites with the accuracy of a hybrid functional," J. Phys. Chem. C, 127, 18755 (2023).
42. Jing Wu, Jiyuan Yang, Yuan-Jinsheng Liu, Duo Zhang, Yudi Yang, Yuzhi Zhang, Linfeng Zhang, Shi Liu*, "Universal interatomic potential for perovskite oxides," Phys. Rev. B, 108, L180104 (2023).
43. Peize Lin, Xinguo Ren, Xiaohui Liu, Lixin He*, "Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses," Wires Comput. Mol Sci, 14, e1687 (2024).
44. Rong Shi, Peize Lin, Min-Ye Zhang, Lixin He*, Xinguo Ren*, "Subquadratic-scaling real-space random phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals," Phys. Rev. B, 109, 35103 (2024).
45. Jinghang Chen#, Yuqi Ren#, Yiwei Fu#, Yitao Si, Jie Huang, Jiancheng Zhou*, Maochang Liu*, Lunbo Duan, Naixu Li*, "Integration of Co single atoms and Ni clusters on defect-rich ZrO2 for strong photothermal coupling boosts photocatalytic CO2 reduction," Acs Nano, 18, 13035 (2024).
46. Tao Chen, Qianrui Liu, Yu Liu, Liang Sun, Mohan Chen*, "Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter," Matter Radiat. Extremes, 9, 015604 (2024).
47. Gan Jin, Lixin He, "Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer," npj Comput. Mater., 10, 23 (2024).
48. Fuxiang He, Daqiang Chen, Xinguo Ren, Sheng Meng, Lixin He, "Ultrafast shift current dynamics in WS2 monolayer," Phys. Rev. Res., 6, 13123 (2024).
49. Yonggang Li, Zhen Zhan, Shengjun Yuan*, "Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS2," Phys. Rev. B, 109, 85118 (2024).
50. Sunila Bakhsh*, Muhammad Khalid, Sameen Aslam, Muhammad Sohail, Muhammad Aamir Iqbal*, Mujtaba Ikram, and Kareem Morsy, “Investigating structural and electronic properties of neutral zinc clusters: a G0W0 and G0W0Г0(1) benchmark,” Beilstein Journal of Nanotechnology, 15, 310 (2024).
51. Liang Sun and Mohan Chen*, "Machine-learning-based non-local kinetic energy density functional for simple metals and alloys," Phys. Rev. B, 109, 115135 (2024).
52. 张航，陈默涵，“温稠密物质模拟的第一性原理方法进展,” 《物理学进展》2024年第2期.
53. Pengchao Zhang, Axel Tosello Gardini, Xuefei Xu*, Michele Parrinello*, "Intramolecular and water mediated tautomerism of solvated glycine," J. Chem. Inf. Model., 64, 3599 (2024).
54. Hongsheng Pang, Gan Jin, Lixin He*, "Tuning of Berry-curvature dipole in TaAs slabs: an effective route to enhance the nonlinear Hall response," Phys, Rev, Mater., 8, 43c403 (2024).
55. Zhenzhu Zhao#, Mulin Sun#, Yuyang Ji#, Kaitian Mao, Zongming Huang, Chengjian Yuan, Yuqian Yang, Honghe Ding, Yingguo Yang, Yu Li*, Wenjing Chen*, Junfa Zhu, Jing Wei, Jixian Xu, Watcharaphol Paritmongkol, Antonio Abate, Zhengguo Xiao, Lixin He*, Qin Hu*, "Efficient homojunction tin perovskite solar cells enabled by gradient Germanium doping," Nano Lett., 24, 5513 (2024).
56. Roland Gillen*, Janina Maultzsch, "Family behavior and Dirac bands in armchair nanoribbons with 4-8 defect lines," J. Phys., Condens. Matter: Inst. Phys. J., 36, 295501 (2024).
57. Yuqi Ren, Yiwei Fu, Naixu Li*, Changjun You, Jie Huang, Kai Huang, Zhenkun Sun, Jiancheng Zhou, Yitao Si, Yuanhao Zhu, Wenshuai Chen, Lunbo Duan*, Maochang Liu*, "Concentrated solar CO2 reduction in H2O vapour with >1% energy conversion efficiency," Nat. Commun., 15, 4675 (2024).
58. Jianchuan Liu#, Xingchen Zhang#, Tao Chen, Yuzhi Zhang, Duo Zhang, Linfeng Zhang, and Mohan Chen*, "Machine-learning-based interatomic potentials for group IIB to VIA semiconductors: a comparative study of universal and independent models," J. Chem. Theory Comput., 20, 5717 (2024).
59. Hechuan Ma, Xiaoming Chen*, Yufei Han, Jie Zhang, Kaiqiang Wen, Siyi Cheng, Quanyi Zhao, Yijie Wang, Jianyang Wu*, Jinyou Shao, "Ice-enabled transfer of graphene on copper substrates enhanced by electric field and Cu2O," Advanced Science, 11, 202402319 (2024).
60. Qianrui Liu and Mohan Chen*, "Effects of non-local pseudopotentials on the electrical and thermal transport properties of aluminum: a density functional theory study," Phys. Rev. B, 110, 014207 (2024) Editor's suggestion.
61. Cheng Ma, Min Chen, Yu Xie, Qiang Xu*, Wenhui Mi*, Yanchao Wang*, Yanming Ma*, "Nonlocal free-energy density functional for a broad range of warm dense matter simulations," Phys. Rev. B, 110, 85113 (2024).
62. Sunila Bakhsh*, Sameen Aslam, Muhammad Khalid, Muhammad Sohail, Sundas Zafar, Sumayya Abdul Wadood, Kareem Morsy, and Muhammad Aamir Iqbal* “Can neutral clusters: a two-step G0W0 and DFT benchmark,” Beilstein Journal of Nanotechnology, 15, 1010 (2024).
63. Qiangqiang Gu*, Zhanghao Zhouyin, Shishir Kumar Pandey, Peng Zhang, Linfeng Zhang, Weinan E, "Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy," Nat. Commun., 15, 6772 (2024).
64. Yang Zhong, Shixu Liu, Binhua Zhang, Zhiguo Tao, Yuting Sun, Weibin Chu, Xin-Gao Gong, Ji-Hui Yang*, Hongjun Xiang*, "Accelerating the calculation of electron-phonon coupling strength with machine learning," Nat. Comput. Sci., 4, 615 (2024).
65. Yu Liu, Yin Zhang, Namin Xiao, Xingwu Li, Fu-zhi Dai* and Mohan Chen*, "Investigating interfacial segregation of Omega/Al in Al-Cu alloys: a comprehensive study using density functional theory and machine learning," Acta Materialia 279, 120294 (2024).
66. Yuyang Ji, Peize Lin*, Xinguo Ren*, Lixin He*, "Geometric and electronic structures of Cs2BB'X6 double perovskites: The importance of exact exchange," Phys, Rev, Res., 6, 33172 (2024).
67. 陈默涵*，"密度泛函理论软件ABACUS进展及其与深度学习算法的融合及应用,” 金属学报, 第10期(2024).
68. Zechen Tang, He Li, Peize Lin, Xiaoxun Gong, Gan Jin, Lixin He, Hong Jiang, Xinguo Ren*, Wenhui Duan*, Yong Xu*, "A deep equivariant neural network approach for efficient hybrid density functional calculations," Nat. Commun., 15, 8815 (2024).
69. Qianxiao Zhang, Qiangsheng Lu, Zhen-Xiong Shen, Wei Niu, Xiangrui Liu, Jiahua Lu, Wenting Lin, Lulu Han, Yakui Weng, Tianhao Shao, Pengfei Yan, Quan Ren, Huayao Li, Tay-Rong Chang, David J. Singh, Lixin He, Liang He*, Chang Liu*, Guang Bian*, Lin Miao*, and Yongbing Xu* "Substantially enhanced spin polarization in epitaxial CrTe2 quantum films," Advanced Materials, 2411137 (2024).
70. Liang Sun and Mohan Chen*, "Multi-channel machine learning based nonlocal kinetic energy density functional for semiconductors," Electronic Structure, 6, 045006 (2024).
71. Dongdong Sun#, Xudong Zhu#, Shaochuan Chen*, Haotian Fang, Guixu Zhu, Gongpeng Lan, Lixin He*, and Yuanyuan Shi*, "Uniformity, linearity, and symmetry enhancement in TiOx/MoS2-xOx based analog RRAM via s-vacancy confined nanofilament," Nano Letters, 24, 16283 (2024).
72. Shengguo Yang, Jiaxin Chen, Chao-Fei Liu, Mingxing Chen*, "Evolution of flat bands in MoSe2/WSe2 moir'e lattices: A study combining machine learning and band unfolding methods," Phys. Rev. B, 110, 235410 (2024).
73. Tinghai Zhang, Yantao Cao, Bo Zhang, Hanjie Guo*, Liang Qiao, Fashen Li, Zhiwei Li*, "Short-range order and strong interplay between local and itinerant magnetism in GeFe3N," Phys. Rev. B, 110, 224419 (2024).
74. Duo Zhang, Xinzijian Liu, Xiangyu Zhang, Chengqian Zhang, Chun Cai, Hangrui Bi, Yiming Du, Xuejian Qin, Anyang Peng, Jiameng Huang, Bowen Li, Yifan Shan, Jinzhe Zeng, Yuzhi Zhang, Siyuan Liu, Yifan Li, Junhan Chang, Xinyan Wang, Shuo Zhou, Jianchuan Liu, Xiaoshan Luo, Zhenyu Wang, Wanrun Jiang, Jing Wu, Yudi Yang, Jiyuan Yang, Manyi Yang, Fu-Qiang Gong, Linshuang Zhang, Mengchao Shi, Fu-Zhi Dai, Darrin M. York, Shi Liu, Tong Zhu, Zhicheng Zhong, Jian Lv, Jun Cheng, Weile Jia, Mohan Chen, Guolin Ke, Weinan E, Linfeng Zhang*, and Han Wang*, "DPA-2: a large atomic model as a multitask learner," npj Comput. Mater., 10, 293 (2024).
75. Jiangbo Luo, Xudong Zhu, Xu Lian, Yuntian Zheng, Reshmi Thottathil, Wei Chen, Song Liu, A Ariando, and Junxiong Hu, “Tuning oxygen vacancies in complex oxides using 2D layered materials,” 2D Mater. 12, 015022 (2025).