World's Best Scientists 2026 revealed!

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Materials Science

D-Index
114
Citations
118548
World Ranking
589
National Ranking
208

Physics

D-Index
125
Citations
129634
World Ranking
650
National Ranking
358

Research.com Recognitions

  • 2020 - ACM Gordon Bell Prize For "Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning"
  • 2020 - Benjamin Franklin Medal, Franklin Institute
  • 2016 - Member of the National Academy of Sciences
  • 1998 - Fellow of American Physical Society (APS) Citation For outstanding contributions to physics, especially the combination of molecular dynamics with density functional theory which has proven to be a powerful method to study atomicscale dynamics in molecules and solids
  • 1995 - Aneesur Rahman Prize for Computational Physics, American Physical Society

Overview

Roberto Car is affiliated with Princeton University in the United States. Their research spans multiple fields including Physics and Astronomy and Materials Science, with a strong focus on subfields such as Materials Chemistry, Atomic and Molecular Physics and Optics, Atmospheric Science, Condensed Matter Physics, and Biomedical Engineering.

Their work covers various main topics, notably Machine Learning in Materials Science, Spectroscopy and Quantum Chemical Studies, Theoretical and Computational Physics, nanoparticles nucleation surface interactions, Phase Equilibria and Thermodynamics, Protein Structure and Dynamics, and Advanced Chemical Physics Studies.

Roberto Car has an extensive list of publications in well-known venues, including arXiv (Cornell University), The Journal of Chemical Physics, Proceedings of the National Academy of Sciences, Physical Review B, and The Journal of Physical Chemistry B.

Recent notable papers include:

  • DeePMD-kit v2: A software package for deep potential models (2023), The Journal of Chemical Physics
  • Phase Diagram of a Deep Potential Water Model (2021), Physical Review Letters
  • Free energy of proton transfer at the water-TiO2 interface from ab initio deep potential molecular dynamics (2020), Chemical Science
  • 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy (2020), Computer Physics Communications
  • Signatures of a liquid-liquid transition in an ab initio deep neural network model for water (2020), Proceedings of the National Academy of Sciences

Frequent co-authors who have collaborated extensively with Roberto Car include Pablo M. Piaggi, Linfeng Zhang, Pablo G. Debenedetti, E Weinan, and Athanassios Z. Panagiotopoulos.

Roberto Car has been recognized with several awards including the ACM Gordon Bell Prize in 2020 for advancing molecular dynamics simulations to 100 million atoms with machine learning accuracy, the Benjamin Franklin Medal from the Franklin Institute in 2020, membership in the National Academy of Sciences in 2016, Fellowship of the American Physical Society in 1998 for contributions combining molecular dynamics and density functional theory, and the Aneesur Rahman Prize for Computational Physics awarded by the American Physical Society in 1995.

Best Publications

  • QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

    Paolo Giannozzi;Stefano Baroni;Stefano Baroni;Nicola Bonini;Matteo Calandra

  • Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

    P. Giannozzi;S. Baroni;N. Bonini;M. Calandra

  • Unified Approach for Molecular Dynamics and Density-Functional Theory

    R. Car;M. Parrinello

  • Advanced capabilities for materials modelling with Quantum ESPRESSO.

    P. Giannozzi;O. Andreussi;O. Andreussi;T. Brumme;O. Bunau

  • Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets

    Konstantin N. Kudin;Bulent Ozbas;Hannes C. Schniepp;Robert Krafft Prud'homme

  • Functionalized Single Graphene Sheets Derived from Splitting Graphite Oxide

    Hannes C. Schniepp;Je-Luen Li;Michael J. Mcallister;Hiroaki Sai

  • Single Sheet Functionalized Graphene by Oxidation and Thermal Expansion of Graphite

    Michael J McAllister;Je-Luen Li;Douglas H Adamson;Hannes C Schniepp

  • Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

    Linfeng Zhang;Jiequn Han;Han Wang;Roberto Car

  • Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

    Kari Laasonen;Alfredo Pasquarello;Roberto Car;Changyol Lee

  • Accurate and Efficient Method for Many-Body van der Waals Interactions

    Alexandre Tkatchenko;Robert A. DiStasio;Roberto Car;Matthias Scheffler

  • Quantum ESPRESSO toward the exascale.

    Paolo Giannozzi;Oscar Baseggio;Pietro Bonfà;Davide Brunato

  • Theory of quantum annealing of an Ising spin glass.

    Giuseppe E. Santoro;Roman Martoňák;Erio Tosatti;Erio Tosatti;Roberto Car

  • ‘‘Ab initio’’ liquid water

    Kari Laasonen;M. Sprik;M. Parrinello;Roberto Car

  • Oxygen-driven unzipping of graphitic materials.

    Je Luen Li;Konstantin N. Kudin;Michael J. McAllister;Robert Krafft Prud'homme

  • Report on the sixth blind test of organic crystal-structure prediction methods

    Anthony M. Reilly;Richard I. Cooper;Claire S. Adjiman;Saswata Bhattacharya

  • Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics.

    Kari Laasonen;Roberto Car;Changyol Lee;David Vanderbilt

  • Metastable liquid–liquid transition in a molecular model of water

    Jeremy C. Palmer;Fausto Martelli;Yang Liu;Roberto Car

  • Nuclear quantum effects in water.

    Joseph A. Morrone;Roberto Car

  • Orbital formulation for electronic-structure calculations with linear system-size scaling

    Francesco Mauri;Giulia Galli;Roberto Car

  • Identification of Raman defect lines as signatures of ring structures in vitreous silica

    Alfredo Pasquarello;Roberto Car

  • Active learning of uniformly accurate interatomic potentials for materials simulation

    Linfeng Zhang;De Ye Lin;Han Wang;Roberto Car

  • Deep Potential Molecular Dynamics: a Scalable Model with the Accuracy of Quantum Mechanics

    Linfeng Zhang;Jiequn Han;Han Wang;Roberto Car

Frequent Co-Authors

Alfredo Pasquarello
Alfredo Pasquarello École Polytechnique Fédérale de Lausanne
Annabella Selloni
Annabella Selloni Princeton University
Nicola Marzari
Nicola Marzari École Polytechnique Fédérale de Lausanne
Jean-Christophe Charlier
Jean-Christophe Charlier Université Catholique de Louvain
Alexandre Tkatchenko
Alexandre Tkatchenko University of Luxembourg
Ilhan A. Aksay
Ilhan A. Aksay Princeton University
Xavier Blase
Xavier Blase Grenoble Alpes University
Lin Lin
Lin Lin University of California, Berkeley
Sandro Scandolo
Sandro Scandolo International Centre for Theoretical Physics

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