Articles with public access mandates - Roberto CarLearn more
Available somewhere: 77
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics
L Zhang, J Han, H Wang, R Car, W E
Physical review letters 120 (14), 143001, 2018
Mandates: US Department of Energy, US Department of Defense, National Natural Science …
Quantum ESPRESSO toward the exascale
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
The Journal of chemical physics 152 (15), 2020
Mandates: Swiss National Science Foundation, US National Institutes of Health
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
Mandates: US National Science Foundation, US Department of Energy, German Research …
End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems
L Zhang, J Han, H Wang, W Saidi, R Car
Advances in neural information processing systems 31, 2018
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Active learning of uniformly accurate interatomic potentials for materials simulation
L Zhang, DY Lin, H Wang, R Car, W E
Physical Review Materials 3 (2), 023804, 2019
Mandates: US Department of Energy, US Department of Defense, National Natural Science …
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
Mandates: US National Science Foundation, US Department of Energy
Phase diagram of a deep potential water model
L Zhang, H Wang, R Car, W E
Physical review letters 126 (23), 236001, 2021
Mandates: US Department of Energy, US Department of Defense, National Natural Science …
Three-dimensional Dirac semimetals: Design principles and predictions of new materials
QD Gibson, LM Schoop, L Muechler, LS Xie, M Hirschberger, NP Ong, ...
Physical Review B 91 (20), 205128, 2015
Mandates: US Department of Energy
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
Mandates: US National Science Foundation, US Department of Energy, US Department of …
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 (4), 413-419, 2018
Mandates: US National Science Foundation, US Department of Energy
DeePCG: Constructing coarse-grained models via deep neural networks
WE Linfeng Zhang, Jiequn Han, Han Wang, Roberto Car
The Journal of Chemical Physics 149, 034101, 2018
Mandates: US Department of Energy, US Department of Defense, National Natural Science …
Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics
MFC Andrade, HY Ko, L Zhang, R Car, A Selloni
Chemical Science 11 (9), 2335-2341, 2020
Mandates: US Department of Energy
Density functional calculations of nanoscale conductance
M Koentopp, C Chang, K Burke, R Car
Journal of Physics: Condensed Matter 20 (8), 083203, 2008
Mandates: German Research Foundation
Reliable and practical computational description of molecular crystal polymorphs
J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio Jr, A Tkatchenko
Science Advances 5 (1), eaau3338, 2019
Mandates: US Department of Energy, German Research Foundation, European Commission
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
Mandates: US National Science Foundation, US Department of Energy, US Department of …
From colossal to zero: controlling the anomalous Hall effect in magnetic Heusler compounds via Berry curvature design
K Manna, L Muechler, TH Kao, R Stinshoff, Y Zhang, J Gooth, N Kumar, ...
Physical Review X 8 (4), 041045, 2018
Mandates: German Research Foundation, European Commission
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
B Santra, J Klimeš, A Tkatchenko, D Alfè, B Slater, A Michaelides, R Car, ...
The Journal of Chemical Physics 139 (15), 2013
Mandates: UK Engineering and Physical Sciences Research Council
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
TE Gartner III, L Zhang, PM Piaggi, R Car, AZ Panagiotopoulos, ...
Proceedings of the National Academy of Sciences 117 (42), 26040-26046, 2020
Mandates: US Department of Energy, Swiss National Science Foundation
Topological nonsymmorphic metals from band inversion
L Muechler, A Alexandradinata, T Neupert, R Car
Physical Review X 6 (4), 041069, 2016
Mandates: US National Science Foundation, US Department of Energy
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