Journal Publications
# depicts first author(s), * depicts the corresponding author(s)
2024
74. Xinyuan Liang, etc., manuscript in preparation (2024).
73. Xinyu Zhu, Jianchuan Liu, Tao Chen, Mohan Chen*, etc., manuscript in preparation (2024).
72. Yixin Chen, etc., manuscript in preparation (2024).
71. Jianchuan Liu, Tao Chen, and Mohan Chen, etc. manuscript in prepartion (2024).
70. Yu Liu, Yin Zhang, Namin Xiao, Xingwu Li, Fuzhi Dai* and Mohan Chen*, submitted (2024).
69. Qianrui Liu and Mohan Chen*, "Effects of non-local pseudopotentials on the electrical and thermal transport properties of aluminum: a density functional theory study," submitted (2024). arxiv
68. Duo Zhang, Xinzijian Liu, Xiangyu Zhang, Chengqian Zhang, Chun Cai, Hangrui Bi, Yiming Du, Xuejian Qin, 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, 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*, Han Wang*, "DPA-2: Towards a universal large atomic model for molecular and material simulation," submitted (2023). arxiv
67. Jianchuan Liu, Xingchen Zhang, 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," submitted (2023). arxiv
66. Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu*, "Breaking the speed, power, cost and size limits of molecular dynamics with ab initio accuracy," submitted (2023).
65. 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). arxiv
64. 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). arxiv
2023
63. Zheng Cheng, Jiapeng Liu, Tong Jiang, Mohan Chen, Fuzhi Dai, Zhifeng Gao, Guolin Ke, Zifeng Zhao*, and Qi Ou*, "Automatic screen-out of Ir(111) complex emitters by combined machine learning and computational analysis," Adv. Optical Mater. 11, 2301093 (2023). ChemRxiv
62. Wei Zhang*, Li Zhou, Tinggui Yan, Mohan Chen, "Speciation of La3+-Cl- complexes in hydrothermal fluids from ab initio deep potential molecular dynamics," J. Phys. Chem. B, 127, 8926 (2023).
61. Liujun Wu, Jiaqi Fu, Haonan Sui, Xiaoying Wang, Bowen Tao, Pengyu Lv, Mohan Chen, Zifeng Yuan, and Huiling Duan*, "A data-driven yield criterion for porous ductile single crystals containing spherical voids via physics-informed neural networks." Proc. R. Soc. A 479, 20230433 (2023).
60. 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). arxiv
59. 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). arxiv
58. Zhi-Jun Zhao, Xin-Fu Gu*, Meng Li, Ming-Le You, Mohan Chen, Fu-Zhi Dai*, Zhang-Zhi Shi*, "Orientation relationship prediction and interfacial structure of a nano-scale Si-Mg2Si core-shell precipitate in an aluminum alloy," Materials Letters, 350, 134967 (2023).
57. Renxi Liu and Mohan Chen*, "Characterization of the hydrogen-bond network in high-pressure water by deep potential molecular dynamics," J. Chem. Theory Comput., 19, 5602 (2023). arxiv
56. Duyu Chen, Houlong Zhuang, Mohan Chen, Pinshane Huang, Vojtech Vlcek, and Yao Jiao*, "Disordered hyperuniform solid state materials," Applied Physics Review 10, 021310 (2023).
55. Tao Chen#, Fengbo Yuan#, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen*, "Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy," Phys. Rev. Mater., 7, 053603 (2023). arxiv
54. Jianchuan Liu, Renxi Liu, Yu Cao, Mohan Chen*, "Solvation structure of Calcium and Magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics," Phys. Chem. Chem. Phys., 25, 983 (2023).
2022
53. Duyu Chen#*, Yu Liu#, Yu Zheng, Houlong Zhuang, Mohan Chen, and Yang Jiao, "Disordered hyperuniform quasi-1D materials," Phys. Rev. B, 106, 235427 (2022). arxiv
52. 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 as a bridge between expensive quantum mechanics models and machine learning potentials," J. Phys. Chem. A, 126, 9154 (2022). arxiv
51. Qianrui Liu and Mohan Chen*, "Plane-wave-based stochastic-deterministic density functional theory for extended systems," Phys. Rev. B, 106, 125132 (2022). arxiv
50. Yu Liu, Xinguo Ren, Huayun Geng, Mohan Chen*, "Role of exact exchange in the structural and electronic properties of the α and γ phases of Cerium: a density functional theory study," New J. Phys., 24, 093032 (2022).
49. Denghui Lu, Wanrun Jiang, Yixiao Chen, Linfeng Zhang, Weile Jia, Han Wang, and Mohan Chen*, "DP Compress: a model compression scheme for generating efficient deep potential models," J. Chem. Theory Comput., 18, 5559 (2022). arxiv
48. Renxi Liu, Chunyi Zhang, Xinyuan Liang, Jianchuan Liu, Xifan Wu, and Mohan Chen*, "Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab Initio modeling," J. Chem. Phys., 157, 024503 (2022). arxiv
47. 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).
2021
46. Chunyi Zhang, Fujie Tang, Mohan Chen, Linfeng Zhang, Diana Y. Qiu, John P. Perdew, Michael L. Klein, and Xifan Wu, "Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials," J. Phys. Chem. B 125, 11444 (2021).
45. Yu Zheng#, Duyu Chen#*, Lei Liu#, Yu Liu#, Mohan Chen*, Houlong Zhuang*, and Yang Jiao* "Topological Transformations in hyperuniform pentagonal 2D materials induced by Stone-Wales Defects," Phys. Rev. B 103, 245413 (2021).
44. Qianrui Liu, Junyi Li, Mohan Chen*, "Thermal transport by electrons and ions in warm dense Aluminum: A combined density functional theory and deep potential study," MRE 6, 026902 (2021). arxiv
43. Yu Liu, Xiaohui Liu, Mohan Chen*, "Copper-doped beryllium and beryllium oxide interface: a first-principles study," J. Nucl. Mater., 545, 152733 (2021).
42. Duyu Chen#*, Yu Zheng#, Lei Liu#, Ge Zhang, Mohan Chen*, Yang Jiao*, Houlong Zhuang*, "Stone-Wales defects preserve hyperuniformity in amorphous two-dimensional materials," Proc. Natl. Acad. Sci., 118, e2016862118 (2021).
41. 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). arxiv
2020
40. Jianhang Xu#*, Chunyi Zhang#*, Linfeng Zhang, Mohan Chen, Biswajit Santra, Xifan Wu, "Isotope effects on structural and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional," Phys. Rev. B, 102, 214113 (2020).
39. Yuzhi Zhang, Chang Gao, Qianrui Liu, Linfeng Zhang*, Han Wang*, and Mohan Chen*, "Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics," Physics of Plasmas, 27, 122704 (2020). arxiv
38. Denghui Lu, Han Wang, Mohan Chen, Lin Lin, Roberto Car, Weinan E, Weile Jia*, and Linfeng Zhang*,"86 PFlops Deep Potential Molecular Dynamics Simulation of 100 million atoms with ab initio accuracy," Comput. Phys. Commun., 259, 107624 (2020).
37. Shanshan Yang#, Mohan Chen#, Yudan Su, Jianhang Xu, Xifan Wu*, and Chuanshan Tian*, "Stabilization of hydroxide ion at interface of hydrophobic monolayer on water via reduced proton transfer," Phys. Rev. Lett., 125, 156803 (2020).
36. Duo Wang, Lei Liu, Mohan Chen*, Houlong Zhuang*, "Electrical and thermal transport properties of medium-entropy SiyGeySnx alloys," Acta Materialia, 199, 443 (2020).
35. Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang*, Weinan E, and Roberto Car*, "Deep neural network for the dielectric response of insulators," Phys. Rev. B (Rapid Comm.), 102, 041121 (2020). (Editor's Suggestion)
34. Yu Zheng#, Lei Liu#, Hanqing Nan#, Zhen-Xiong Shen#, Ge Zhang, Duyu Chen, Lixin He, Wenxiang Xu*, Mohan Chen*, Yang Jiao*, and Houlong Zhuang*, "Disordered hyperuniformity in two-dimensional amorphous silica," Science Advances, 6, eaba0826 (2020).
33. Qianrui Liu, Denghui Lu, Mohan Chen*, "Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential," J. Phys.: Condens. Matter, 32, 144002 (2020). (2019 Emerging Leaders Special Issue).
2019
32. Jianhang Xu, Mohan Chen, Cui Zhang, and Xifan Wu*, "First-principles studies of the infrared spectra in liquid water from a systematically improved description of H-bond network," Phys. Rev. B, 99, 205123 (2019).
2018
31. Chunyi Zhang, Cui Zhang, Mohan Chen, Wei Kang*, Zhuowei Gu, Jianheng Zhao, Cangli Liu, Chengwei Sun, and Ping Zhang*, “Finite-temperature infrared and Raman spectra of high-pressure hydrogen from first-principles molecular dynamics,” Phys. Rev. B, 98, 144301 (2018).
30. Zhaoru Sun, Lixin Zheng, Mohan Chen, Francesco Paesani*, Xifan Wu*, “Electron-hole theory of the effect of quantum nuclei on the X-ray absorption spectra of liquid water,” Phys. Rev. Lett., 121, 137401 (2018).
29. Beatriz G. del Rio, Mohan Chen, Luis E. González, and Emily A. Carter*, “Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn,” J. Chem. Phys., 149, 094504 (2018). (Editor's pick, featured)
"Theoretical description of collective atomic motion in liquid metals describes coupling modes," by Drew Dejarnette
28. Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Orbital-free density functional theory characterization of the beta'-Mg2Al3 Samson phase,” Phys. Rev. Mater., 2, 073603 (2018).
27. Lixin Zheng*, Mohan Chen*, Zhaoru Sun, Hsin-Yu Ko, Biswajit Santra, Pratikkumar Dhuvad, and Xifan Wu*, “Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble,” J. Chem. Phys., 148, 164505 (2018). (Editor‘s pick)
26. Mohan Chen, Lixin Zheng (co-first author), Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr., Michael L. Klein, Roberto Car*, and Xifan Wu*, “Hydroxide diffuses slower than hydronium in liquid water because correlated proton transfer is inhibited,” Nature Chemistry, 10, 413-419 (2018).
“Sticky when wet,” Nature Chemistry, news & comments by Ji Chen and Angelos Michaelides
“Simulations solve 200-year-old ionic mystery of water Chemistry World,” news by James Urquhart
“Why does hydronium diffuse faster than hydroxide in liquid water,” arxiv (2018).
25. Huaze Shen, Mohan Chen, Zhaoru Sun, Limei Xu, Enge Wang*, and Xifan Wu*, “Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations,” Front. Phys., 13(1), 138204 (2018).
2017
24. Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Marcos F. Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael L. Klein, John P. Perdew, and Xifan Wu*, “Ab initio theory and modeling of water,” Proc. Natl. Acad. Sci., 114, 10846 (2017).
23. Zhaoru Sun, Mohan Chen, Lixin Zheng, Jianping Wang, Biswajit Santra, Huaze Shen, Limei Xu, Wei Kang, Michael L. Klein, and Xifan Wu*,“X-ray absorption of liquid water by advanced ab initio methods,” Phys. Rev. B, 96, 104202 (2017).
22. 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).
21. Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos*, “Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications,” Nuclear Fusion, 57, 116036 (2017).
20. Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Prediction and Characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory,” Model. Simul. Mater. Sci. Eng., 25, 075002 (2017).
19. Jin Cheng, Florian Libisch, Kuang Yu, Mohan Chen, Johannes M. Dieterich, and Emily A. Carter*, “Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding,” J. Chem. Theory Comput., 13, 1067 (2017).
18. Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field,” Phys. Rev. B, 95, 064202 (2017).
2016
17. Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory,” Phys. Rev. Applied, 5, 064021 (2016).
16. Mohan Chen, Xiang-Wei Jiang, Houlong Zhuang, Lin-Wang Wang*, and Emily A. Carter*, “Petascale orbital-free density functional theory enabled by small-box techniques,” J. Chem. Theory Comput., 12, 2950 (2016).
15. Mohan Chen, John Roszell, Emanuel V. Scoullos, Christoph Riplinger, Bruce E. Koel, and Emily A. Carter*, “Effect of temperature on the desorption of lithium from molybdenum (110) surfaces: implications for fusion reactor first wall materials,” J. Phys. Chem. B, 120, 6110 (2016).
14. Hongwei Wang, Jianguo Wen*, Dean J. Miller, Qibin Zhou, Mohan Chen, Ho Hyung Lee, Karin M. Rabe, and Xifan Wu*, “Stabilization of highly polar BiFeO3-like structure: A new interface design route for enhanced ferroelectricity in artificial perovskite superlattice,” Phys. Rev. X, 6, 011027 (2016).
13. T. Abrams*, M.A. Jaworski, Mohan Chen, Emily A. Carter, R. Kaita, D. P. Stotler, G. De Temmerman, T. W. Morgan, M. A. van den Berg, and H. J. van der Meiden, “Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation,” Nuclear Fusion, 56, 016022 (2016).
12. Mohan Chen, T. Abrams, M.A. Jaworski, and Emily A. Carter*, “Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study,” Nuclear Fusion, 56, 016020 (2016).
11. 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).
2013-2015
10. 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).
9. Mohan Chen, Joseph R. Vella (co-first author), Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Liquid Li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method,” AIChE Journal, 61, 2841 (2015).
8. Mohan Chen, Junchao Xia, Chen Huang, Johannes M. Dieterich, Linda Hung, Ilgyou Shin, and Emily A. Carter*, “Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations,” Comput. Phys. Commun., 190, 228 (2015).
7. Mohan Chen, Linda Hung, Chen Huang, Junchao Xia, and Emily A. Carter*, “The melting point of lithium: An orbital-free first-principles moelcular dynamics study,” Mol. Phys., 111, 3448 (2013).
6. 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).
2009-2012
5. Zhi-Xin Chen, Han Ma, Mohan Chen, Xiang-Fa Zhou, Lixin He, Guang-Can Guo, Xingxiang Zhou*, Yan Chen, and Zheng-Wei Zhou, “Overlaying optical lattices for simulation of complex frustrated antiferromagnets,” Phys. Rev. A, 85, 013632 (2012).
4. Mohan Chen, Guang-Can Guo, and Lixin He*, “Electronic structure interpolation via atomic orbitals,” J. Phys.: Condens. Matter, 23, 325501 (2011).
3. Mohan Chen, Wenlu Sun, G-C Guo, and Lixin He*, “Substrate induced bandgap in multilayer epitaxial graphene on the 4H-SiC (000\bar{1}) surface,” Phys. Status Solidi B, 248, No. 7, 1690-1695 (2011).
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).
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).
Conference Papers/Editorials/Others
g. 陈默涵等人，“人工智能时代下的电子结构软件ABACUS”，in preparation（2024）
f. 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.
e. Yun Zhong, Denghui Lu, Hao Bao, Zhuoqiang Guo, Tao Liu, Guangming Tan, Mohan Chen, Weile Jia*, "Performance analysis of AI-based molecular dynamics with ab initio accuracy on multiple HPC platforms," HPC China (2022).
d. Chang Gao, Shen Zhang, X. T. He*, Wei Kang*, Ping Zhang*, Mohan Chen, and Cong Wang, "Self-energy effects and energy band theory for warm dense matter," arxiv
c. Zhuoqiang Guo, Denghui Lu, Yujin Yan, Siyu Hu, Guangming Tan, Ninghui Sun, Wanrun Jiang, Lijun Liu, Yixiao Chen, Linfeng Zhang, Mohan Chen, Han Wang, and Weile Jia*, "Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms," PPoPP'22 Proceedings of the 27 ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (2022).
b. Wei Hu*, Mohan Chen*, "Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry," Front. Chem., 12 July (2021).
a. Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Lin Lin, Roberto Car, Weinan E, and Linfeng Zhang*, "Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning," SC20 Gordon Bell Prize Paper (2020). arxiv