Mohan Chen
Mohan Chen
Assistant Professor, Peking University
Verified email at - Homepage
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Ab initio theory and modeling of water
M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ...
Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu
Nature chemistry 10, 413-419, 2018
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
W Jia, H Wang, M Chen, D Lu, L Lin, R Car, E Weinan, L Zhang
SC20: International conference for high performance computing, networking …, 2020
Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion
L Lin, M Chen, C Yang, L He
Journal of Physics: Condensed Matter 25 (29), 295501, 2013
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
D Lu, H Wang, M Chen, L Lin, R Car, E Weinan, W Jia, L Zhang
Computer Physics Communications 259, 107624, 2021
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations.
M Chen, J Xia, C Huang, JM Dieterich, L Hung, I Shin, EA Carter
Comput. Phys. Commun. 190, 228-230, 2015
Deep neural network for the dielectric response of insulators
L Zhang, M Chen, X Wu, H Wang, E Weinan, R Car
Physical Review B 102 (4), 041121, 2020
Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu
J. Chem. Phys. 148, 164505, 2018
Systematically improvable optimized atomic basis sets for ab initio calculations
M Chen, GC Guo, L He
Journal of Physics: Condensed Matter 22 (44), 445501, 2010
Large-scale ab initio simulations based on systematically improvable atomic basis
P Li, X Liu, M Chen, P Lin, X Ren, L Lin, C Yang, L He
Computational Materials Science 112, 503-517, 2016
Stabilization of Highly Polar -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
H Wang, J Wen, DJ Miller, Q Zhou, M Chen, HN Lee, KM Rabe, X Wu
Physical Review X 6 (1), 011027, 2016
Petascale orbital-free density functional theory enabled by small-box algorithms
M Chen, XW Jiang, H Zhuang, LW Wang, EA Carter
Journal of chemical theory and computation 12 (6), 2950-2963, 2016
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
XW Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani
Phys. Rev. Lett. 121, 137401, 2018
The melting point of lithium: an orbital-free first-principles molecular dynamics study
M Chen, L Hung, C Huang, J Xia, EA Carter
Molecular Physics 111 (22-23), 3448-3456, 2013
Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation
T Abrams, MA Jaworski, M Chen, EA Carter, R Kaita, DP Stotler, ...
Nuclear Fusion 56 (1), 016022, 2015
W. E, and L. Zhang,“
W Jia, H Wang, M Chen, D Lu, L Lin, R Car
Pushing the limit of molecular dynamics with ab initio accuracy to 100, 1-14, 2020
Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory
H Zhuang, M Chen, EA Carter
Physical Review Applied 5 (6), 064021, 2016
Liquid li structure and dynamics: A comparison between OFDFT and second nearest‐neighbor embedded‐atom method
M Chen, JR Vella, AZ Panagiotopoulos, PG Debenedetti, FH Stillinger, ...
AIChE Journal 61 (9), 2841-2853, 2015
First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
J Xu, M Chen, C Zhang, X Wu
Physical Review B 99 (20), 205123, 2019
Electronic structure interpolation via atomic orbitals
M Chen, GC Guo, L He
Journal of Physics: Condensed Matter 23 (32), 325501, 2011
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