您的位置:首页 >> 教职员工 >> 陈默涵

Journal Publications

# depicts first author(s), * depicts the corresponding author(s)

2021  

52. Qianrui Liu, and Mohan Chen*, manuscript in preparation (2021).


51. Fengbo Yuan, Tao Chen, etc. manuscript in preparation (2021).


50. 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," submitted (2021).   


49. Yu Liu, Xinlong Ding, Mohan Chen, and Shenzhen Xu*, submitted (2021).   


48. 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,"  submitted (2021). 


47. Denghui Lu, Wanrun Jiang, Yixiao Chen, Linfeng Zhang, Weile Jia, Han Wang, and Mohan Chen*"DP Train, then DP Compress: Model Compression in Deep Potential Molecular Dynamics,"  submitted (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 (2021) (in press).   


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

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,"  submitted (2021). 


b. Wei Hu*, Mohan Chen*, "Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry,"  https://doi.org/10.3389/fchem.2021.705762 (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