☰

Mohan Chen - Publications

Affiliations: 
Peking University, Beijing, Beijing Shi, China 
Area:
density functional theory
Tree Info Similar researchers PubMed Report error

32 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Liu R, Zheng D, Liang X, Ren X, Chen M, Li W. Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r2SCAN functionals. The Journal of Chemical Physics. 159. PMID 37602804 DOI: 10.1063/5.0160726  0.304
2021 Zhang C, Tang F, Chen M, Xu J, Zhang L, Qiu DY, Perdew JP, Klein ML, Wu X. Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. The Journal of Physical Chemistry. B. PMID 34533960 DOI: 10.1021/acs.jpcb.1c03884  0.343
2020 Zheng Y, Liu L, Nan H, Shen ZX, Zhang G, Chen D, He L, Xu W, Chen M, Jiao Y, Zhuang H. Disordered hyperuniformity in two-dimensional amorphous silica. Science Advances. 6: eaba0826. PMID 32494625 DOI: 10.1126/Sciadv.Aba0826  0.365
2020 Zhang L, Chen M, Wu X, Wang H, E W, Car R. Deep neural network for the dielectric response of insulators Physical Review B. 102. DOI: 10.1103/Physrevb.102.041121  0.4
2019 Liu Q, Lu D, Chen M. Structure and dynamics of warm dense aluminum: A molecular dynamics study with density functional theory and deep potential. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31739300 DOI: 10.1088/1361-648X/Ab5890  0.409
2019 Xu J, Chen M, Zhang C, Wu X. First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network Physical Review B. 99. DOI: 10.1103/Physrevb.99.205123  0.406
2018 Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Physical Review Letters. 121: 137401. PMID 30312094 DOI: 10.1103/Physrevlett.121.137401  0.356
2018 Del Rio BG, Chen M, González LE, Carter EA. Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn. The Journal of Chemical Physics. 149: 094504. PMID 30195300 DOI: 10.1063/1.5040697  0.36
2018 Zheng L, Chen M, Sun Z, Ko HY, Santra B, Dhuvad P, Wu X. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. The Journal of Chemical Physics. 148: 164505. PMID 29716217 DOI: 10.1063/1.5023611  0.433
2018 Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/S41557-018-0010-2  0.332
2018 Zhuang HL, Chen M, Carter EA. Orbital-free density functional theory characterization of the β′−Mg2Al3 Samson phase Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.073603  0.338
2017 Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/Pnas.1712499114  0.381
2017 Liu X, Zheng D, Ren X, He L, Chen M. First-principles molecular dynamics study of deuterium diffusion in liquid tin. The Journal of Chemical Physics. 147: 064505. PMID 28810782 DOI: 10.1063/1.4997635  0.35
2017 Cheng J, Libisch F, Yu K, Chen M, Dieterich JM, Carter EA. Potential Functional Embedding Theory at the Correlated Wavefunction Level, Part I: Mixed Basis Set Embedding. Journal of Chemical Theory and Computation. PMID 28125228 DOI: 10.1021/Acs.Jctc.6B01010  0.354
2017 Sun Z, Chen M, Zheng L, Wang J, Santra B, Shen H, Xu L, Kang W, Klein ML, Wu X. X-ray absorption of liquid water by advanced ab initio methods Physical Review B. 96. DOI: 10.1103/Physrevb.96.104202  0.4
2017 Vella JR, Chen M, Stillinger FH, Carter EA, Debenedetti PG, Panagiotopoulos AZ. Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field Physical Review B. 95. DOI: 10.1103/Physrevb.95.064202  0.37
2017 Vella JR, Chen M, Fürstenberg S, Stillinger FH, Carter EA, Debenedetti PG, Panagiotopoulos AZ. Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications Nuclear Fusion. 57: 116036. DOI: 10.1088/1741-4326/Aa7E0D  0.368
2017 Shen H, Chen M, Sun Z, Xu L, Wang E, Wu X. Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations Frontiers of Physics. 13. DOI: 10.1007/S11467-017-0700-Z  0.36
2016 Chen M, Jiang XW, Zhuang H, Wang LW, Carter EA. Petascale orbital-free density functional theory enabled by small-box algorithms. Journal of Chemical Theory and Computation. PMID 27145175 DOI: 10.1021/Acs.Jctc.6B00326  0.419
2016 Chen M, Roszell J, Scoullos EV, Riplinger C, Koel BE, Carter EA. Effect of Temperature on the Desorption of Lithium from Molybdenum (110) Surfaces: Implications for Fusion Reactor First Wall Materials. The Journal of Physical Chemistry. B. PMID 27027820 DOI: 10.1021/Acs.Jpcb.6B02092  0.33
2016 Wang H, Wen J, Miller DJ, Zhou Q, Chen M, Lee HN, Rabe KM, Wu X. Stabilization of highly polar BiFeO3-like structure: A new interface design route for enhanced ferroelectricity in artificial perovskite superlattices Physical Review X. 6. DOI: 10.1103/Physrevx.6.011027  0.307
2016 Zhuang H, Chen M, Carter EA. Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory Physical Review Applied. 5. DOI: 10.1103/Physrevapplied.5.064021  0.323
2016 Li P, Liu X, Chen M, Lin P, Ren X, Lin L, Yang C, He L. Large-scale ab initio simulations based on systematically improvable atomic basis Computational Materials Science. 112: 503-517. DOI: 10.1016/J.Commatsci.2015.07.004  0.375
2015 Abrams T, Jaworski MA, Chen M, Carter EA, Kaita R, Stotler DP, De Temmerman G, Morgan TW, Van Den Berg MA, Van Der Meiden HJ. Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation Nuclear Fusion. 56. DOI: 10.1088/0029-5515/56/1/016022  0.303
2015 Chen M, Abrams T, Jaworski MA, Carter EA. Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: A first-principles molecular dynamics study Nuclear Fusion. 56. DOI: 10.1088/0029-5515/56/1/016020  0.381
2015 Chen M, Vella JR, Panagiotopoulos AZ, Debenedetti PG, Stillinger FH, Carter EA. Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method Aiche Journal. DOI: 10.1002/Aic.14795  0.439
2014 Chen M, Xia J, Huang C, Dieterich JM, Hung L, Shin I, Carter EA. Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations Computer Physics Communications. DOI: 10.1016/J.Cpc.2014.12.021  0.415
2013 Lin L, Chen M, Yang C, He L. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 295501. PMID 23803312 DOI: 10.1088/0953-8984/25/29/295501  0.374
2013 Chen M, Hung L, Huang C, Xia J, Carter EA. The melting point of lithium: An orbital-free first-principles molecular dynamics study Molecular Physics. 111: 3448-3456. DOI: 10.1080/00268976.2013.828379  0.371
2011 Chen M, Guo GC, He L. Electronic structure interpolation via atomic orbitals. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 325501. PMID 21795782 DOI: 10.1088/0953-8984/23/32/325501  0.358
2010 Chen M, Guo GC, He L. Systematically improvable optimized atomic basis sets for ab initio calculations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 445501. PMID 21403348 DOI: 10.1088/0953-8984/22/44/445501  0.344
2009 Chen M, Fang W, Sun G-, Guo G-, He L. Method to construct transferable minimal basis sets for ab initio calculations Physical Review B. 80: 165121. DOI: 10.1103/Physrevb.80.165121  0.339
Show low-probability matches.