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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The unified approach to density functional and molecular dynamics in real space
Roberto Car,Michele Parrinello +1 more
TL;DR: In this paper, the Lagrangean is modified with the introduction of an auxiliary field that represents the Hartree potential, leading to the same results as the present version of the theory.
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Ab initio study of positron trapping at a vacancy in GaAs.
Lise Gilgien,Lise Gilgien,Giulia Galli,Giulia Galli,Francois Gygi,Francois Gygi,Roberto Car,Roberto Car +7 more
TL;DR: A first-principles study of positron trapping at a negatively charged As vacancy in GaAs finds that the positron wave function is well localized in the defect.
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Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
Martin A. Blood-Forsythe,Thomas Markovich,Robert A. DiStasio,Robert A. DiStasio,Roberto Car,Alán Aspuru-Guzik +5 more
TL;DR: This work develops analytical forces for the many-body dispersion model of collective van der Waals interactions with real-time consequences for fluid dynamics.
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A Novel Scheme for Accurate Md Simulations of Large Systems
Alessandro De Vita,Roberto Car +1 more
TL;DR: This work presents a simple and informationally efficient approach to electronic-structure-based simulations of large material science systems, based on a flexible embedding scheme, which allows to enforce electronic structure precision only when and where needed, and to minimise the computed information within a desired accuracy.
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Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions.
TL;DR: An oscillatory bias behavior of the fieldlike spin torque, T(perpendicular), in magnetic tunnel junctions, is predicted, which can be selectively controlled via the asymmetry in band filling between the ferromagnetic leads, including tuning the bias-induced reversal of T( perpendicular).