Francois Gygi

Research.com Recognitions

• 2010 - Fellow of American Physical Society (APS) Citation For his outstanding contributions to the development of innovative computational algorithms for the accurate and most efficient calculation of the electronic structure of a broad variety of systems, relevant to solid state and liquid structure theory, to nanoscience and chemical physics
• 2006 - ACM Gordon Bell Prize Large-scale Electronic Structure Calculations of High-Z Metals on the BlueGene/L Platform

Overview

Best Publications

• Optimization Algorithm for the Generation of ONCV Pseudopotentials

  Martin Schlipf;François Gygi

  1522
  Citations

• Towards an assessment of the accuracy of density functional theory for first principles simulations of water

  Jeffrey C. Grossman;Eric Schwegler;Erik W. Draeger;François Gygi

  623
  Citations

• Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study

  Giancarlo Cicero;Jeffrey C Grossman;Eric Schwegler;Francois Gygi

  565
  Citations

• Towards an assessment of the accuracy of density functional theory for first principles simulations of water II

  E. Schwegler;G. C. Grossman;F. Gygi;G. Galli

  485
  Citations

• Self-consistent electronic structure of a vortex line in a type-II superconductor.

  François Gygi;Michael Schlüter

  480
  Citations

• Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly(3-alkylthiophene)s

  Hang Woo Lee;Yeohoon Yoon;Steve Park;Joon Hak Oh;Joon Hak Oh

  444
  Citations

• Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations.

  Jean-Yves Raty;Jean-Yves Raty;François Gygi;Giulia Galli

  404
  Citations

• Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon.

  F. Gygi;A. Baldereschi;A. Baldereschi

  309
  Citations

• The solvation of Na + in water: First-principles simulations

  Jody A. White;Eric Schwegler;Giulia Galli;François Gygi

  305
  Citations

• Architecture of Qbox: a scalable first-principles molecular dynamics code

  F. Gygi

  297
  Citations

• Self-healing of CdSe nanocrystals: first-principles calculations.

  Aaron Puzder;A. J. Williamson;François Gygi;Giulia Galli

  291
  Citations

• Density functional theory for efficient ab initio molecular dynamics simulations in solution.

  Jean-Luc Fattebert;François Gygi

  240
  Citations

• Real-space adaptive-coordinate electronic-structure calculations.

  François Gygi;Giulia Galli

  239
  Citations

• Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation.

  F. Gygi;A. Baldereschi

  232
  Citations

• A first principles molecular dynamics simulation of the hydrated magnesium ion

  Felice C. Lightstone;Eric Schwegler;Randolph Q. Hood;François Gygi

  222
  Citations

• Impurity states in doped fullerenes: C59B and C59N

  Wanda Andreoni;François Gygi;Michele Parrinello

  220
  Citations

• Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals.

  Cui Zhang;Jun Wu;Giulia Galli;François Gygi

  192
  Citations

• Electronic-structure calculations in adaptive coordinates.

  François Gygi

  190
  Citations

• Water under pressure

  Eric Schwegler;Giulia Galli;François Gygi

  183
  Citations

• First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

  Cui Zhang;Davide Donadio;François Gygi;Giulia Galli

  180
  Citations

• Dissociation of water under pressure.

  Eric Schwegler;Giulia Galli;François Gygi;Randolph Q. Hood

  144
  Citations

• Accuracy of Density Functional Theory for First-Principles Simulations of Water

  E Schwegler;J Grossman;E Draeger;M Allesch

  0
  Citations