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
More filters
Journal ArticleDOI
Structure of liquid GexSe1-x at the stiffness threshold composition
TL;DR: In this article, the structural properties of liquid GeSe4 were investigated by first-principles molecular dynamics, i.e., GexSe1-x at x = 0.2 and the calculated total neutron structure factor was in very good agreement with experiment.
Journal ArticleDOI
Longitudinal polarizability of long polymeric chains: Quasi-one-dimensional electrostatics as the origin of slow convergence
TL;DR: The major role of electrostatics in the convergence of the remainders is demonstrated by means of a Clausius-Mossotti-type classical model, and the conclusions derived are shown to be applicable in molecular systems, by Means of test-case ab initio calculations on linear stacks of H(2) molecules, and on polyacetylene chains.
Journal ArticleDOI
Effects of Lanthanide Dopants on Oxygen Diffusion in Yttria‐Stabilized Zirconia
TL;DR: In this article, the effects of lanthanide co-dopants on oxygen diffusion in yttria-stabilized zirconia (YSZ) were studied using a combined first principles density functional theory (DFT)/kinetic Monte Carlo (kMC) modeling approach.
Journal ArticleDOI
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations.
Pablo M. Piaggi,Roberto Car +1 more
TL;DR: In this article, the phase equilibrium between liquid water and ice Ih was modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations, and the authors obtained a melting temperature of 270 K in the thermodynamic limit.
Journal ArticleDOI
Self-interstitial transport in vanadium
TL;DR: In this article, the diffusion of self-interstitial atoms (SIAs) and SIA clusters in vanadium via molecular dynamics simulations with an improved Finnis-Sinclair potential (fit to first-principles results for SIA structure and energetics).