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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Journal ArticleDOI
Root-growth of boron nitride nanotubes: experiments and ab initio simulations.
Biswajit Santra,Hsin-Yu Ko,Yao Wen Yeh,Fausto Martelli,Igor Kaganovich,Yevgeny Raitses,Roberto Car +6 more
TL;DR: Key mechanisms for root growth of BNNTs on the surface of a liquid boron droplet by ab initio molecular dynamics simulations are studied and provide comprehensive evidence of the active role played by liquid bOron.
Journal ArticleDOI
dc conductance of molecular wires
Emil Prodan,Roberto Car +1 more
TL;DR: In this article, a general discussion of the two-terminal dc conductance of molecular devices within the framework of time dependent current-density functional theory in the linear response regime is presented.
Book ChapterDOI
First-Principles Molecular Dynamics
TL;DR: In this paper, density functional theory (DFT) is used to derive macroscopic observables under the controlled condition of a "computational experiment" and with a predictive power rooted in the quantum-mechanical description of interacting atoms and electrons.
Journal ArticleDOI
Ab-initio molecular-dynamics of liquid and amorphous semiconductors
TL;DR: In this article, the interatomic potential of Si, both elemental and hydrogenated, is derived from the electronic ground-state of the semiconductor and the numerical results can be directly compared with several experimental data.