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
419 2017 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
314 2020 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
248 2018 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
193 2021 Deep neural network for the dielectric response of insulators L Zhang, M Chen, X Wu, H Wang, W E, R Car
Physical Review B 102 (4), 041121, 2020
124 2020 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
119 2016 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
107 2013 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
105 2010 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
88 2018 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
87 2015 DP compress: A model compression scheme for generating efficient deep potential models D Lu, W Jiang, Y Chen, L Zhang, W Jia, H Wang, M Chen
Journal of chemical theory and computation 18 (9), 5559-5567, 2022
71 2022 Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials C Zhang, F Tang, M Chen, J Xu, L Zhang, DY Qiu, JP Perdew, ML Klein, ...
The Journal of Physical Chemistry B 125 (41), 11444-11456, 2021
70 2021 Disordered hyperuniformity in two-dimensional amorphous silica Y Zheng, L Liu, H Nan, ZX Shen, G Zhang, D Chen, L He, W Xu, M Chen, ...
Science Advances 6 (16), eaba0826, 2020
60 2020 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
59 2018 Stone–wales defects preserve hyperuniformity in amorphous two-dimensional networks D Chen, Y Zheng, L Liu, G Zhang, M Chen, Y Jiao, H Zhuang
Proceedings of the National Academy of Sciences 118 (3), e2016862118, 2021
56 2021 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
55 2016 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
54 2013 Stabilization of Highly Polar H Wang, J Wen, DJ Miller, Q Zhou, M Chen, HN Lee, KM Rabe, X Wu
Physical Review X 6 (1), 011027, 2016
49 2016 Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional J Xu, C Zhang, L Zhang, M Chen, B Santra, X Wu
Physical Review B 102 (21), 214113, 2020
45 2020 Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms Z Guo, D Lu, Y Yan, S Hu, R Liu, G Tan, N Sun, W Jiang, L Liu, Y Chen, ...
Proceedings of the 27th ACM SIGPLAN Symposium on Principles and Practice of …, 2022
42 2022 
Xifan WuProfessor of Physics, Temple UniversityE-mail megerősítve itt: temple.edu
