Mohan Chen
Mohan Chen
Assistant Professor, Peking University
Verified email at pku.edu.cn - Homepage
Title
Cited by
Cited by
Year
Ab initio theory and modeling of water
M Chen, HY Ko, RC Remsing, MFC Andrade, B Santra, Z Sun, A Selloni, ...
Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017
1992017
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
1142018
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
882013
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
Computer Physics Communications 190, 228-230, 2015
572015
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
392010
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
352016
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
342018
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
342013
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
302016
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
292015
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
262016
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
252020
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
242018
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
232021
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
232020
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
232016
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
232015
W. E, and L. Zhang,“
W Jia, H Wang, M Chen, D Lu, L Lin, R Car
CW Lim, Experimental and FEM modal analysis of a deployable-retractable wing …, 2014
172014
Electronic structure interpolation via atomic orbitals
M Chen, GC Guo, L He
Journal of Physics: Condensed Matter 23 (32), 325501, 2011
172011
Effect of temperature on the desorption of lithium from molybdenum (110) surfaces: implications for fusion reactor first wall materials
M Chen, J Roszell, EV Scoullos, C Riplinger, BE Koel, EA Carter
The Journal of Physical Chemistry B 120 (26), 6110-6119, 2016
162016
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