Showing results 1 to 20 of 65
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| Publication Date | Article Title | Author(s) |
| 21-Sep-2020 | 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy | Lu, Denghui; Wang, Han; Chen, Mohan; Lin, Lin; Car, Roberto; et al |
| 10-Oct-2017 | Ab initio theory and modeling of water | Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.; Calegari Andrade, Marcos F.; Santra, Biswajit; et al |
| Jun-2012 | Accurate and Efficient Method for Many-Body van der Waals Interactions | Tkatchenko, Alexandre; DiStasio, Robert A. Jr.; Car, Roberto; Scheffler, Matthias |
| 27-Oct-2015 | Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions | Blood-Forsythe, Martin A.; Markovich, Thomas; DiStasio, Robert A. Jr; Car, Roberto; Aspuru-Guzik, Alán |
| Jan-2017 | Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces | Mo, Yuxiang; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin |
| 17-Jun-2021 | Band Engineering of Dirac Semimetals Using Charge Density Waves | Lei, Shiming; Teicher, Samuel ML; Topp, Andreas; Cai, Kehan; Lin, Jingjing; et al |
| 2015 | Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide | Zhang, Cui; Dabbs, Daniel M.; Liu, Li-Min; Aksay, Ilhan A.; Car, Roberto; et al |
| 20-Jul-2020 | Continuous-time Monte Carlo renormalization group | Wu, Yantao; Car, Roberto |
| 12-Jun-2020 | Deep neural network for the dielectric response of insulators | Zhang, Linfeng; Chen, Mohan; Wu, Xifan; Wang, Han; E, Weinan; et al |
| 24-Mar-2022 | A deep potential model with long-range electrostatic interactions | Zhang, Linfeng; Wang, Han; Muniz, Maria Carolina; Panagiotopoulos, Athanassios Z; Car, Roberto; et al |
| 4-Apr-2018 | Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics | Zhang, Linfeng; Han, Jiequn; Wang, Han; Car, Roberto; E, Weinan |
| 1-Jan-2018 | Deep Potential: A General Representation of a Many-Body Potential Energy Surface | Han, Jiequn; Zhang, Linfeng; Car, Roberto; E, Weinan |
| 16-Jul-2018 | DeePCG: Constructing coarse-grained models via deep neural networks | Zhang, Linfeng; Han, Jiequn; Wang, Han; Car, Roberto; E, Weinan |
| 1-Oct-2013 | Designer spin systems via inverse statistical mechanics | DiStasio, Robert A.; Marcotte, Étienne; Car, Roberto; Stillinger, Frank H.; Torquato, Salvatore |
| 26-Aug-2019 | Determination of the critical manifold tangent space and curvature with Monte Carlo renormalization group | Wu, Yantao; Car, Roberto |
| 1-May-2015 | Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional | Ferri, Nicola; DiStasio, Robert A. Jr.; Ambrosetti, Alberto; Car, Roberto; Tkatchenko, Alexandre |
| 11-Feb-2020 | Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance | Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; et al |
| 3-Dec-2018 | End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems | Zhang, Linfeng; Han, Jiequn; Wang, Han; Saidi, Wissam; Car, Roberto; et al |
| 29-Apr-2021 | Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations | Piaggi, Pablo M; Car, Roberto |
| Aug-2016 | Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model | Chen, Cheng-Chien; Muechler, Lukas; Car, Roberto; Neupert, Titus; Maciejko, Joseph |
