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1. Renxi Liu, Daye Zheng, Xinyuan Liang, Xinguo Ren, Mohan Chen, Wenfei Li. Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r2SCAN functionals. Journal of Chemical Physics. 159 (7), 074109 (2023).


1. Zujian Dai, Gan Jin, and 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).

2. Qianrui Liu and Mohan Chen. Plane-wave-based stochastic-deterministic density functional theory for extended systems. Phys. Rev. B, 106, 125132 (2022).

3. Xin Qu, Peng Xu, Rusong Li, Gang Li, Lixin He and 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. 2022, 18, 9, 5589-5606.

4. Xin Qu, Hong Jiang, Lixin He and Xinguo Ren. DFT+U within the framework f linear combination of numerical atomic orbitals. J. Chem. Phys. 156, 234104 (2022).


1. Peize Lin, Xinguo Ren and Lixin He. Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions. Phys. Rev. B 103, 235131 (2021).

2. Peize Lin, Xinguo Ren and Lixin He. Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals. J. Chem. Theory Comput. 2021, 17(1), 222–239.

3. Daye Zheng, Xinguo Ren, Lixin He. Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks. Comput Phys Commun, 267, 108043 (2021)


1. Peize Lin, Xinguo Ren and Lixin He. Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals. J. Phys. Chem. Lett. 2020, 11, 3082-3088.


1. 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. Comput. Mater. Sci, 112,503-517(2016).


1. Xiaohui Liu, Mohan Chen, Pengfei Li, Yu Shen, Xinguo Ren, Guang-Can Guo, and Lixin He. Introduce first-principles simulation package ABACUS based on systematically improvable atomic orbitals. Acta Physics Sinica. 64, 187104 (2015).


1. 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).


1. Mohan Chen, Guang-Can Guo, and Lixin He. Electronic structure interpolation via atomic orbitals. J. Phys.: Condens. Matter. 23, 325501 (2011).


1. Mohan Chen, Guang-Can Guo, and Lixin He. Systematically improvable optimized atomic sets for ab initio calculations. J. Phys.: Condens. Matter. 22, 445501 (2010).



1. 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).

2. Yuyang Ji, Peize Lin, Xinguo Ren and Lixin He. Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps. J. Phys. Chem. A 2022, 126, 35, 5924–5931.

3. Duyu Chen, Yu Liu, Yu Zheng, Houlong Zhuang, Mohan Chen, and Yang Jiao. Disordered hyperuniform quasi-ine-dimensional materials. Phys. Rev. B 106, 235427 (2022).


1. Qianpeng Wang, Daye Zheng, Lixin He, and Xinguo Ren. Peculiar diffusion behavior of AlCl4 intercalated in graphite from nanosecond-long molecular dynamics simulations. Chin. Phys. B Vol. 30, No. 10 (2021) 107102.

2. Sunila Bakhsh, Xiaohui Liu, Yanyong Wang, Lixin He, and Xinguo Ren. Beryllium and Magnesium Metal Clusters: New Globally Stable Structures and G0W0 Calculations. J. Phys. Chem. A. 2021, 125, 1424−1435.

3. Yu Liu, Xiaohui Liu and Mohan Chen. Copper-doped Beryllium and Beryllium Oxide Interface: A First-principles Study. J.Nucl. Mater. 545 (2021) 152733.

4. 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. J.Nucl. Mater. 543 (2021) 152542.


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

2. 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.

3. 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).


1. 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.

2. 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)

3. 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)


1. Xiaohu 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, 364-376 (2018).

2. 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)


1. Xiaohui Liu, Daye Zheng, Xinguo Ren, Lixin He, and Mohan Chen. First-principles molecular dynamics study of deuterium diffusion in liquid tin. J. Chem. Phys. 147, 064505 (2017).