R
Roberto Car
Researcher at Princeton University
Publications - 406
Citations - 90989
Roberto Car is an academic researcher from Princeton University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 99, co-authored 389 publications receiving 76681 citations. Previous affiliations of Roberto Car include International School for Advanced Studies & University of Geneva.
Papers
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Proceedings Article
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems
TL;DR: DeepPot-SE as discussed by the authors is an end-to-end machine learning-based PES model, which is able to efficiently represent the PES for a wide variety of systems with the accuracy of ab initio quantum mechanics models.
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Electronic structure at carbon nanotube tips
TL;DR: In this article, the theoretical analysis of the local density of (electronic) states (LDOS) is shown to be a powerful tool to rationalize the experimental data, which is related to the STM/STS observations.
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Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.
Andrea Trave,Paul Tangney,Paul Tangney,Sandro Scandolo,Sandro Scandolo,Alfredo Pasquarello,Roberto Car +6 more
TL;DR: First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO2 and are found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data.
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Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja,Hsin-Yu Ko,Marcus A. Neumann,Roberto Car,Robert A. DiStasio,Alexandre Tkatchenko +5 more
TL;DR: In this paper, the most successful crystal structure sampling strategy was combined with the most accurate energy ranking strategy of the latest blind test of organic crystal structure prediction (CSP), organized by the Cambridge Crystallographic Data Centre (CCDC).
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Microscopic theory of impurity-defect reactions and impurity diffusion in silicon.
TL;DR: It is found that vacancies mediate impurity diffusion via impurity-vacancy pairs and self-interstitials mediate diffusion by ejecting substitutional impurities into interstitial channels and/or viaImpurity-self-interstitial pairs.