Следене
Francois Gygi
Francois Gygi
Professor of Computer Science, University of California Davis
Потвърден имейл адрес: ucdavis.edu
Заглавие
Позовавания
Позовавания
Година
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
11412016
Optimization algorithm for the generation of ONCV pseudopotentials
M Schlipf, F Gygi
Computer Physics Communications 196, 36-44, 2015
10192015
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
JC Grossman, E Schwegler, EW Draeger, F Gygi, G Galli
The Journal of chemical physics 120 (1), 300-311, 2004
6102004
Water confined in nanotubes and between graphene sheets: A first principle study
G Cicero, JC Grossman, E Schwegler, F Gygi, G Galli
Journal of the American Chemical Society 130 (6), 1871-1878, 2008
5362008
Mj vansetten, v. van speybroeck, jm wills, jr yates, gx zhang, s. cottenier, reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, ...
Science 351, 1415ŰU1481, 2016
496*2016
Self-consistent electronic structure of a vortex line in a type-II superconductor
F Gygi, M Schlüter
Physical Review B 43 (10), 7609, 1991
4631991
Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly (3-alkylthiophene) s
HW Lee, Y Yoon, S Park, JH Oh, S Hong, LS Liyanage, H Wang, ...
Nature communications 2 (1), 541, 2011
4322011
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
E Schwegler, JC Grossman, F Gygi, G Galli
The Journal of chemical physics 121 (11), 5400-5409, 2004
4232004
Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations
JY Raty, F Gygi, G Galli
Physical review letters 95 (9), 096103, 2005
4012005
Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
F Gygi, A Baldereschi
Physical Review B 34 (6), 4405, 1986
3071986
The solvation of Na+ in water: First-principles simulations
JA White, E Schwegler, G Galli, F Gygi
The Journal of Chemical Physics 113 (11), 4668-4673, 2000
2952000
Self-healing of CdSe nanocrystals: first-principles calculations
A Puzder, AJ Williamson, F Gygi, G Galli
Physical review letters 92 (21), 217401, 2004
2912004
Crystal structure of carbon dioxide at high pressure:“Superhard” polymeric carbon dioxide
CS Yoo, H Cynn, F Gygi, G Galli, V Iota, M Nicol, S Carlson, ...
Physical Review Letters 83 (26), 5527, 1999
2841999
Architecture of Qbox: A scalable first-principles molecular dynamics code
F Gygi
IBM Journal of Research and Development 52 (1.2), 137-144, 2008
2802008
Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation
F Gygi, A Baldereschi
Physical review letters 62 (18), 2160, 1989
2291989
Real-space adaptive-coordinate electronic-structure calculations
F Gygi, G Galli
Physical Review B 52 (4), R2229, 1995
2221995
Density functional theory for efficient ab initio molecular dynamics simulations in solution
JL Fattebert, F Gygi
Journal of computational chemistry 23 (6), 662-666, 2002
2162002
Impurity states in doped fullerenes: C59B and C59N
W Andreoni, F Gygi, M Parrinello
Chemical physics letters 190 (3-4), 159-162, 1992
2141992
A first principles molecular dynamics simulation of the hydrated magnesium ion
FC Lightstone, E Schwegler, RQ Hood, F Gygi, G Galli
Chemical Physics Letters 343 (5-6), 549-555, 2001
2062001
Structural and vibrational properties of liquid water from van der Waals density functionals
C Zhang, J Wu, G Galli, F Gygi
Journal of chemical theory and computation 7 (10), 3054-3061, 2011
1922011
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