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.
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Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal
TL;DR: In this paper, the authors studied the ultrafast dynamics of structural relaxation induced by the Rydberg excitation of an NO molecule in an Ar crystal and used classical molecular dynamics simulations and normal mode analysis to describe the dynamics of the cage of Ar atoms surrounding the NO molecule.
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Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets
TL;DR: The authors provide a reformulation of the modern theory of polarization for one-dimensional stereoregular polymers, at the level of the single determinant Hartree-Fock and Kohn-Sham methods within a basis set of local orbitals.
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Orientational order of molecular assemblies on inorganic crystals.
TL;DR: With atomic force microscopy, it is shown that orientational ordering is a dynamic, multimolecule process and treating the cooperative processes as a balance between van der Waals torque on a large, rodlike micellar assembly and Brownian motion shows that orientation is favored.
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Ab initio molecular dynamics with a finite-temperature density functional
TL;DR: In this article, a finite-temperature extension of density functional theory proposed by Mermin was incorporated into a consistent fictitious Lagrangian framework, which can accelerate the convergence to the electronic ground state.
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Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts
TL;DR: Using a first-principles approach, Si 2p core-level shifts for spherosiloxane H8Si8O12 clusters chemisorbed on Si(001) are calculated, showing agreement with the position and width of the peak at high binding energy in the photoemission spectrum.