陈默涵

联系方式：

Email：mohanchen@pku.edu.cn

电 话：010-62757475
个人主页：http://www2.coe.pku.edu.cn/subpaget.asp?id=660

教育经历：

2007/09 – 2012/07 博士，中国科学技术大学，物理系 （导师：何力新教授）

2011/08 – 2011/12 访问学者，美国劳伦斯伯克利国家实验室，材料分部 （导师：Lin-Wang Wang）

2003/09 – 2007/07 学士，中国科学技术大学，物理系

工作经历：

2018/11 – 至今 助理教授，北京大学，应用物理与技术研究中心

2018/05 – 2018/11 研究助理教授，美国天普大学，物理系

2016/05 – 2018/05 博士后，美国天普大学，物理系（合作导师：Xifan Wu 教授）

2015/07 – 2016/05 研究助理，美国普林斯顿大学，机械和航空航天工程系 （合作导师：Emily A. Carter教授）

2012/07 – 2015/07 博士后，美国普林斯顿大学，机械和航空航天工程系 （合作导师：Emily A. Carter教授）

研究领域：

大规模第一性原理软件的发展和应用；密度泛函理论；无轨道密度泛函理论；液态水性质的第一性原理计算；液态金属；

背景资料：

陈默涵博士长期致力于发展基于密度泛函理论的新算法及软件，运用先进密度泛函理论研究液态水和液态金属，取得了一系列有重要意义的研究成果。截至2018年11月，已发表SCI 论文31 篇，被SCI 引用311次（google scholar），其中第一作者（含共同一作）与通讯作者（含共同通讯作者）15 篇：包括Nature Chemistry（1 篇），Proceedings of the National Academy of Sciences of the United States of America (1篇)，聚变领域旗舰杂志Nuclear Fusion（1 篇）等国际核心学术刊物。研究成果被Nature Chemistry，Chemistry World，Princeton Plasma Physics Laboratory 等学术网站或科技媒体报道。申请人作为主要完成人开发了两套密度泛函理论计算软件ABACUS（15 万行代码）和PROFESS 3.0（6 万行代码）。申请人受邀作为Phys. Rev. Lett., Phys. Rev. B, Acta Materials, Phys. Rev. A, Nanoscale, Phys. Chem. Chem. Phys., Comp. Phys. Comm.等国际著名期刊审稿人。

获得荣誉：

2010，求是研究生奖学金，中国科学技术大学

2003，优秀学生奖学金银奖，中国科学技术大学

代表性论文：

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).

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).

5. 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).

6. 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)

近年来发表论文：

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).