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
Ab initio studies on the structural and dynamical properties of ice.
TL;DR: The structural and dynamical properties of cubic H 2 O and D 2 O ice phases are studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials and the agreement with the experimental data is reasonable and the isotope effects are well reproduced.
Journal ArticleDOI
Order-N implementation of exact exchange in extended insulating systems
TL;DR: In this article, a unitary transformation from Bloch to maximally localized Wannier functions is proposed to overcome the computational cost of exact exchange in plane-wave calculations for extended systems.
Journal ArticleDOI
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
TL;DR: The near-edge x-ray-absorption fine structure of H(2)O in the gas, hexagonal ice, and liquid phases is calculated using heuristic density-functional based methods and it is found that in water approximately 19% of hydrogen bonds are broken.
Journal ArticleDOI
Localization, hopping, and diffusion of electrons in molten salts.
TL;DR: Calculated du spectre d'excitation optique and du coefficient de diffusion des electrons; bon accord avec les valeurs experimentales.
Journal Article
Ab initio theory and modeling of water
Mohan Chen,Hsin-Yu Ko,Richard C. Remsing,Marcos F. Calegari Andrade,Biswajit Santra,Zhaoru Sun,Annabella Selloni,Roberto Car,Michael L. Klein,John P. Perdew,Xifan Wu +10 more
TL;DR: Molecular simulations with a recently proposed nonempirical quantum mechanical approach (the SCAN density functional) yield an excellent description of the structural, electronic, and dynamic properties of liquid water.