Publications

SUBMITTED MANUSCRIPT(S)

PEER-REVIEWED JOURNAL ARTICLES (* indicates the corresponding author, # indicates authors who contribute equally)

2020

[39] Shanshan Yang#, Mohan Chen#, Yudan Su, Jianhang Xu, Yuen Ron Shen, Xifan Wu*, and Chuanshan Tian*, submitted (2020).

[38] Yuzhi Zhang, Chang Gao, Linfeng Zhang*, Han Wang*, and Mohan Chen*, “Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics,” submitted (2020).

[37] Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang*, Weinan E, and Roberto Car*, "Deep neural network for Wannier function centers," submitted (2020).

[36] 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," submitted (2020).

[35] Chang Gao, Shen Zhang, X. T. He*, Wei Kang*, Ping Zhang*, Mohan Chen, Cong Wang, "Self-energy effects and energy band theory for warm dense matter," submitted (2020).

[34] Yu Zheng#, Lei Liu#, Hanqing Nan#, Zhen-Xiong Shen#, Ge Zhang, Duyu Chen, Wenxiang Xu, Lixin He, Mohan Chen,* Yang Jiao* and Houlong Zhuang*, "Enhanced electronic transport in disordered hyperuniform 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, invited paper)

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, Michael L. Klein, Francesco Paesani*, and 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). (Featured)

"Theoretical description of collective atomic motion in liquid metals describes coupling modes", news by Drew Dejarnette on AIP Scilight

[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 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

"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#, 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*, “Structure 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#, 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).

[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).

Before 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).