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Mohan Chen (Research Assistant Professor)

Address: Department of Physics, Temple University, 1925 N 12th St, Philadelphia, Pennsylvania 19122, USA



2018.05 – Now: Research Assistant Professor, Department of Physics, Temple University

2016.05 – 2018.05: Postdoctoral Fellow, Department of Physics, Temple University (Prof. Xifan Wu)

2015.07 – 2016.05: Associate Research Scholar, MAE, Princeton University (Prof. Emily A. Carter)

2012.07 – 2015.07: Postdoctoral Research Associate, MAE, Princeton University (Prof. Emily A. Carter)


2007.09 – 2012.07: Ph.D. Physics, University of Science and Technology of China (Prof. Lixin He)

2011.08 – 2011.12: Visiting Scholar, Materials Science Division, Lawrence Berkeley National Laboratory (Dr. Lin-Wang Wang)

2003.09 – 2007.09: B.A. Physics, University of Science and Technology of China


First-principles molecular dynamics of water and ions.

First-principles molecular dynamics of liquid metal plasma-facing materials.

Petascale computing of orbital-free density functional theory.

Large-scale electronic structure calculations based on atomic orbitals.

Developing force fields for liquid metals.


Atomic-orbtial Based Ab-initio Computation at UStc (ABACUS)



PEER REVIEWED JOURANL ARTICLES (corresponding author *)

Google scholar   publons   ResearchID    ResearchGate



[29] Beatriz G. del Rio, Mohan Chen, Luis E. Gonzalez, and Emily A. Carter*
Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn
J. Chem. Phys., accepted (2018).

[28] Houlong Zhuang, Mohan Chen, and Emily A. Carter*
Orbital-free density functional theory study of Mg2Al3 Samson phases
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, Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr., Michael L. Klein, Roberto Car*, and Xifan Wu*
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
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

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).


[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, 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, Emily A. Carter*
Potential Functional Embedding Theory at the Correlated Wavefunction Level, Part I: Mixed Basis Set Embedding
J. Chem. Theory Comput., 13, 1067 (2017).

[18] Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos*
Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field
Phys. Rev. B, 95, 064202 (2017).


[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 computations of 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 adsorption of lithium on 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 Nyung 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 superlattices
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).


[10] 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).

[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 from orbital-free DFT 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 molecular 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).

2012 and Before

[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, 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).


Teaching assistant for the course “First-principles methods and their applications in condensed matter physics”. PH75204, University of Science and Technology of China, 2008 and 2010

C/C++, FORTRAN, Python, MPI