Contact Information:
Email: mohanchen@pku.edu.cn
Tel: 010-62757475
Homepage: http://www2.coe.pku.edu.cn/subpaget.asp?id=660
Education and Employment:
2018.11-present Assistant Professor, CAPT, College of Engineering, Peking University
2018.05-2018.11 Research Assistant Professor, Department of Physics, Temple University
2016.05-2018.05 Postdoctoral Fellow, Department of Physics, Temple University
2015.07-2016.05 Associate Research Scholar, MAE, Princeton University
2012.07-2015.07 Postdoctoral Research Associate, MAE, Princeton University
2007.09-2012.07 Ph.D. in Physics, University of Science and Technology of China
2011.08-2011.12 Visiting scholar, Lawrence Berkeley National Laboratory
2003.09-2007.07 B.S. in Physics, University of Science and Technology of China
Research Areas:
Kohn-Sham density functional theory (KSDFT); orbital-free density functional theory (OFDFT); linear-scaling algorithms; localized orbitals; molecular dynamics; petascale computations; force fields; liquid water; water ions; X-ray absorption spectra; liquid metals; alloys; plasma-facing components
Interested Research Areas in CAPT:
Warm dense matter
Selected Publications：
1.Mohan Chen, Lixin Zheng, 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).
2.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).
3.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).
4.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).
5.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).
6.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).
7.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).
Pubilications in past five years：
1.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).
2.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).
3.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)
4.Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Orbital-Free Density Functional Theory Study of Mg2Al3 Samson Phases,” Phys. Rev. Mater., 2, 073603 (2018).
5.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)
6.Mohan Chen, Lixin Zheng, 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 on March 12, 2018
Simulations solve 200-year-old ionic mystery of water Chemistry World, news by James Urquhart on March 14, 2018
7.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).
8.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).
9.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).
10.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).
11.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).
12.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).
13.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).
14.Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Structure and dynamic properties of liquid tin from a new modified embedded-atom method force field,” Phys. Rev. B, 95, 064202 (2017).
15.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).
17.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).
18.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).
19.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).
20.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).
21.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).
22.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).
23.Mohan Chen, Joseph R. Vella, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Liquid Li structure and dynamics: A comparison between orbital-free DFT and second nearest-neighbor embedded-atom method,” AIChE Journal, 61, 2841 (2015).
24.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).
25.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).
26.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).
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