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Francois Gygi - Publications

Affiliations: 
Applied Science Engineering University of California, Davis, Davis, CA 
Area:
General Physics, Applied Mathematics, Computer Science
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81 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Gygi F. All-Electron Plane-Wave Electronic Structure Calculations. Journal of Chemical Theory and Computation. 19: 1300-1309. PMID 36757291 DOI: 10.1021/acs.jctc.2c01191  0.331
2020 Zhang C, Giberti F, Sevgen E, de Pablo JJ, Gygi F, Galli G. Dissociation of salts in water under pressure. Nature Communications. 11: 3037. PMID 32546791 DOI: 10.1038/S41467-020-16704-9  0.349
2019 LaCount MD, Gygi F. Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional. The Journal of Chemical Physics. 151: 164101. PMID 31675852 DOI: 10.1063/1.5124957  0.424
2019 Nguyen NL, Ma H, Govoni M, Gygi F, Galli G. Finite-Field Approach to Solving the Bethe-Salpeter Equation. Physical Review Letters. 122: 237402. PMID 31298883 DOI: 10.1103/Physrevlett.122.237402  0.364
2018 Ma H, Govoni M, Gygi F, Galli G. A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 30521333 DOI: 10.1021/Acs.Jctc.8B00864  0.367
2018 Gerosa M, Gygi F, Govoni M, Galli G. The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers. Nature Materials. PMID 30374203 DOI: 10.1038/S41563-018-0192-4  0.356
2018 Gaiduk AP, Gustafson JA, Gygi F, Galli G. First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional. The Journal of Physical Chemistry Letters. PMID 29768015 DOI: 10.1021/Acs.Jpclett.8B01017  0.403
2018 Sevgen E, Giberti F, Sidky H, Whitmer JK, Galli G, Gygi F, de Pablo JJ. Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods. Journal of Chemical Theory and Computation. PMID 29694787 DOI: 10.1021/Acs.Jctc.8B00192  0.378
2018 Dawson W, Gygi F. Equilibration and analysis of first-principles molecular dynamics simulations of water. The Journal of Chemical Physics. 148: 124501. PMID 29604876 DOI: 10.1063/1.5018116  0.373
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.318
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Gygi F, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.325
2015 Dawson W, Gygi F. Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems. Journal of Chemical Theory and Computation. 11: 4655-63. PMID 26574256 DOI: 10.1021/Acs.Jctc.5B00826  0.403
2015 Gaiduk AP, Gygi F, Galli G. Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals. The Journal of Physical Chemistry Letters. 6: 2902-8. PMID 26267178 DOI: 10.1021/Acs.Jpclett.5B00901  0.342
2015 Schlipf M, Gygi F. Optimization algorithm for the generation of ONCV pseudopotentials Computer Physics Communications. 196: 36-44. DOI: 10.1016/J.Cpc.2015.05.011  0.308
2014 Wan Q, Spanu L, Gygi F, Galli G. Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals. The Journal of Physical Chemistry Letters. 5: 2562-7. PMID 26277943 DOI: 10.1021/Jz501168P  0.399
2014 Wippermann S, Vörös M, Gali A, Gygi F, Zimanyi GT, Galli G. Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS. Physical Review Letters. 112: 106801. PMID 24679319 DOI: 10.1103/Physrevlett.112.106801  0.336
2014 Gaiduk AP, Zhang C, Gygi F, Galli G. Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals Chemical Physics Letters. 604: 89-96. DOI: 10.1016/J.Cplett.2014.04.037  0.401
2013 Wan Q, Spanu L, Galli GA, Gygi F. Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network. Journal of Chemical Theory and Computation. 9: 4124-30. PMID 26592405 DOI: 10.1021/Ct4005307  0.375
2013 Gygi F, Duchemin I. Efficient Computation of Hartree-Fock Exchange Using Recursive Subspace Bisection. Journal of Chemical Theory and Computation. 9: 582-7. PMID 26589056 DOI: 10.1021/Ct3007088  0.425
2013 Zhang C, Pham TA, Gygi F, Galli G. Communication: electronic structure of the solvated chloride anion from first principles molecular dynamics. The Journal of Chemical Physics. 138: 181102. PMID 23676018 DOI: 10.1063/1.4804621  0.441
2013 Anh Pham T, Li T, Nguyen HV, Shankar S, Gygi F, Galli G. Band offsets and dielectric properties of the amorphous Si 3N4/Si(100) interface: A first-principles study Applied Physics Letters. 102. DOI: 10.1063/1.4811481  0.366
2013 Zhang C, Gygi F, Galli G. Strongly anisotropic dielectric relaxation of water at the nanoscale Journal of Physical Chemistry Letters. 4: 2477-2481. DOI: 10.1021/Jz401108N  0.346
2012 Wu J, Gygi F. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications. The Journal of Chemical Physics. 136: 224107. PMID 22713036 DOI: 10.1063/1.4727850  0.369
2012 Ping Y, Li Y, Gygi F, Galli G. Tungsten oxide clathrates for water oxidation: A first principles study Chemistry of Materials. 24: 4252-4260. DOI: 10.1021/Cm3032225  0.309
2012 Yuan G, Gygi F. A distributed approach to verification and validation of electronic structure simulation data using ESTEST Computer Physics Communications. 183: 1744-1748. DOI: 10.1016/J.Cpc.2012.03.016  0.547
2011 Zhang C, Donadio D, Gygi F, Galli G. First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals. Journal of Chemical Theory and Computation. 7: 1443-9. PMID 26610134 DOI: 10.1021/Ct2000952  0.398
2011 Zhang C, Wu J, Galli G, Gygi F. Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals. Journal of Chemical Theory and Computation. 7: 3054-61. PMID 26598149 DOI: 10.1021/Ct200329E  0.393
2011 Li T, Gygi F, Galli G. Tailored nanoheterojunctions for optimized light emission. Physical Review Letters. 107: 206805. PMID 22181758 DOI: 10.1103/Physrevlett.107.206805  0.312
2010 Donadio D, Spanu L, Duchemin I, Gygi F, Galli G. Ab initio investigation of the melting line of nitrogen at high pressure Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.020102  0.334
2010 Yuan G, Gygi F. ESTEST: A framework for the validation and verification of electronic structure codes Computational Science and Discovery. 3. DOI: 10.1088/1749-4699/3/1/015004  0.546
2010 Duchemin I, Gygi F. A scalable and accurate algorithm for the computation of Hartree-Fock exchange Computer Physics Communications. 181: 855-860. DOI: 10.1016/J.Cpc.2009.12.021  0.367
2009 Ogitsu T, Gygi F, Reed J, Motome Y, Schwegler E, Galli G. Imperfect crystal and unusual semiconductor: boron, a frustrated element. Journal of the American Chemical Society. 131: 1903-9. PMID 19191703 DOI: 10.1021/Ja807622W  0.315
2009 Yin ZP, Gygi F, Pickett WE. Competing phases, strong electron-phonon interaction, and superconductivity in elemental calcium under high pressure Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.184515  0.354
2008 Li Y, Galli G, Gygi F. Electronic structure of thiolate-covered gold nanoparticles: Au102(MBA)44. Acs Nano. 2: 1896-902. PMID 19206430 DOI: 10.1021/Nn800340F  0.349
2008 Lu D, Gygi F, Galli G. Dielectric properties of ice and liquid water from first-principles calculations. Physical Review Letters. 100: 147601. PMID 18518071 DOI: 10.1103/Physrevlett.100.147601  0.358
2008 Cicero G, Grossman JC, Schwegler E, Gygi F, Galli G. Water confined in nanotubes and between graphene sheets: a first principle study. Journal of the American Chemical Society. 130: 1871-8. PMID 18211065 DOI: 10.1021/Ja074418+  0.359
2008 Gygi F. Architecture of Qbox: A scalable first-principles molecular dynamics code Ibm Journal of Research and Development. 52: 137-144. DOI: 10.1147/Rd.521.0137  0.351
2008 Hamel S, Williamson AJ, Wilson HF, Gygi F, Galli G, Ratner E, Wack D. First-principles calculations of the dielectric properties of silicon nanostructures Applied Physics Letters. 92. DOI: 10.1063/1.2839332  0.356
2006 Scherlis DA, Fattebert JL, Gygi F, Cococcioni M, Marzari N. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. The Journal of Chemical Physics. 124: 74103. PMID 16497026 DOI: 10.1063/1.2168456  0.355
2006 Fattebert JL, Gygi F. Linear-scaling first-principles molecular dynamics with plane-waves accuracy Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.115124  0.389
2005 Gygi F, Galli G. Ab initio simulation in extreme conditions Materials Today. 8: 26-32. DOI: 10.1016/S1369-7021(05)71157-3  0.394
2004 Schwegler E, Grossman JC, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II. The Journal of Chemical Physics. 121: 5400-9. PMID 15352834 DOI: 10.1063/1.1782074  0.376
2004 Manaa MR, Reed EJ, Fried LE, Galli G, Gygi F. Early chemistry in hot and dense nitromethane: molecular dynamics simulations. The Journal of Chemical Physics. 120: 10146-53. PMID 15268037 DOI: 10.1063/1.1724820  0.334
2004 Allesch M, Schwegler E, Gygi F, Galli G. A first principles simulation of rigid water. The Journal of Chemical Physics. 120: 5192-8. PMID 15267390 DOI: 10.1063/1.1647529  0.38
2004 Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. The Journal of Chemical Physics. 120: 300-11. PMID 15267290 DOI: 10.1063/1.1630560  0.318
2004 Puzder A, Williamson AJ, Gygi F, Galli G. Self-healing of CdSe nanocrystals: first-principles calculations. Physical Review Letters. 92: 217401. PMID 15245315 DOI: 10.1103/Physrevlett.92.217401  0.335
2004 Fattebert JL, Gygi F. Linear scaling first-principles molecular dynamics with controlled accuracy Computer Physics Communications. 162: 24-36. DOI: 10.1016/J.Cpc.2004.06.068  0.357
2003 Militzer B, Gygi F, Galli G. Structure and bonding of dense liquid oxygen from first principles simulations. Physical Review Letters. 91: 265503. PMID 14754064 DOI: 10.1103/Physrevlett.91.265503  0.344
2003 Ogitsu T, Schwegler E, Gygi F, Galli G. Melting of lithium hydride under pressure. Physical Review Letters. 91: 175502. PMID 14611356 DOI: 10.1103/Physrevlett.91.175502  0.313
2003 Gygi F, Fattebert JL, Schwegler E. Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm Computer Physics Communications. 155: 1-6. DOI: 10.1016/S0010-4655(03)00315-1  0.333
2003 Zuppiroli L, Bieber A, Michoud D, Galli G, Gygi F, Bussac MN, André JJ. Polaron formation and symmetry breaking Chemical Physics Letters. 374: 7-12. DOI: 10.1016/S0009-2614(03)00646-8  0.345
2003 Fattebert JL, Gygi F. First-principles molecular dynamics simulations in a continuum solvent International Journal of Quantum Chemistry. 93: 139-147. DOI: 10.1002/Qua.10548  0.406
2002 Fattebert JL, Gygi F. Density functional theory for efficient ab initio molecular dynamics simulations in solution. Journal of Computational Chemistry. 23: 662-6. PMID 11939598 DOI: 10.1002/Jcc.10069  0.41
2002 Gygi F, Galli G. Electronic excitations and the compressibility of deuterium Physical Review B - Condensed Matter and Materials Physics. 65: 2201021-2201024. DOI: 10.1103/Physrevb.65.220102  0.332
2001 Schwegler E, Galli G, Gygi F, Hood RQ. Dissociation of water under pressure. Physical Review Letters. 87: 265501. PMID 11800838 DOI: 10.1103/Physrevlett.87.265501  0.349
2001 Lightstone FC, Schwegler E, Hood RQ, Gygi F, Galli G. A first principles molecular dynamics simulation of the hydrated magnesium ion Chemical Physics Letters. 343: 549-555. DOI: 10.1016/S0009-2614(01)00735-7  0.36
2001 Fattebert JL, Gygi F. Continuum solvation model for ab initio molecular dynamics simulations 2001 International Conference On Computational Nanoscience - Iccn 2001. 185-187.  0.312
2000 Schwegler E, Galli G, Gygi F. Water under pressure Physical Review Letters. 84: 2429-32. PMID 11018902 DOI: 10.1103/Physrevlett.84.2429  0.36
2000 Galli G, Hood RQ, Hazi AU, Gygi F. Ab initio simulations of compressed liquid deuterium Physical Review B - Condensed Matter and Materials Physics. 61: 909-912. DOI: 10.1103/Physrevb.61.909  0.337
2000 White JA, Schwegler E, Galli G, Gygi F. The solvation of Na+ in water: First-principles simulations Journal of Chemical Physics. 113: 4668-4673. DOI: 10.1063/1.1288688  0.359
2000 Galli G, Pizzagalli L, Catellani A, Gygi F, Baratoff A. Physical properties of cubic SiC(001) surfaces from first-principles simulations Applied Surface Science. 162: 1-8. DOI: 10.1016/S0169-4332(00)00162-8  0.328
1999 Galli G, Gygi F, Catellani A. Quantum mechanical simulations of microfracture in a complex material Physical Review Letters. 82: 3476-3479. DOI: 10.1103/Physrevlett.82.3476  0.312
1999 Pizzagalli L, Catellani A, Galli G, Gygi F, Baratoff A. Theoretical study of the (3 × 2) reconstruction of β-SiC(001) Physical Review B. 60. DOI: 10.1103/Physrevb.60.R5129  0.337
1999 Fellers RS, Barsky D, Gygi F, Colvin M. An ab initio study of DNA base pair hydrogen bonding: A comparison of plane-wave versus Gaussian-type function methods Chemical Physics Letters. 312: 548-555. DOI: 10.1016/S0009-2614(99)00898-2  0.306
1998 Galli G, Gygi F, Golaz JC. Vibrational and electronic properties of neutral and negatively charged C20 clusters Physical Review B - Condensed Matter and Materials Physics. 57: 1860-1867. DOI: 10.1103/Physrevb.57.1860  0.37
1998 Catellani A, Galli G, Gygi F. First-principles calculations of SiC(001) surface core level shifts Applied Physics Letters. 72: 1902-1904. DOI: 10.1063/1.121221  0.352
1997 Galli G, Catellani A, Gygi F. The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study Mrs Proceedings. 492. DOI: 10.1557/Proc-492-59  0.302
1996 Catellani A, Galli G, Gygi F. Reconstruction and thermal stability of the cubic SiC (001) surfaces Physical Review Letters. 77: 5090-5093. DOI: 10.1103/Physrevlett.77.5090  0.301
1995 Gygi F. Ab-Initio Molecular Dynamics of Organic Compounds on a Massively Parallel Computer Mrs Proceedings. 408. DOI: 10.1557/Proc-408-131  0.414
1995 Gygi F, Galli G. Real-space adaptive-coordinate electronic-structure calculations Physical Review B. 52. DOI: 10.1103/Physrevb.52.R2229  0.345
1995 Gygi F. Ab initio molecular dynamics in adaptive coordinates Physical Review B. 51: 11190-11193. DOI: 10.1103/Physrevb.51.11190  0.366
1993 Gygi F. Electronic-structure calculations in adaptive coordinates Physical Review B. 48: 11692-11700. DOI: 10.1103/Physrevb.48.11692  0.408
1993 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (1 1 1) surface Physica B: Physics of Condensed Matter. 185: 539-541. DOI: 10.1016/0921-4526(93)90291-D  0.31
1992 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (111) surface Physical Review Letters. 69: 2947-2950. DOI: 10.1103/Physrevlett.69.2947  0.353
1992 Andreoni W, Gygi F, Parrinello M. Doping-induced distortions and bonding in K6C60 and Rb6C60 Physical Review Letters. 68: 823-826. DOI: 10.1103/Physrevlett.68.823  0.359
1992 Andreoni W, Gygi F, Parrinello M. Impurity states in doped fullerenes: C59B and C59N Chemical Physics Letters. 190: 159-162. DOI: 10.1016/0009-2614(92)85318-5  0.328
1992 Andreoni W, Gygi F, Parrinello M. Structural and electronic properties of C70 Chemical Physics Letters. 189: 241-244. DOI: 10.1016/0009-2614(92)85132-T  0.363
1991 Gygi F, Schl̈ter M. Self-consistent electronic structure of a vortex line in a type-II superconductor Physical Review B. 43: 7609-7621. DOI: 10.1103/Physrevb.43.7609  0.375
1990 Gygi F, Schluter M. Angular band structure of a vortex line in a type-II superconductor Physical Review Letters. 65: 1820-1823. DOI: 10.1103/Physrevlett.65.1820  0.314
1990 Gygi F, Schluter M. Electronic tunneling into an isolated vortex in a clean type-II superconductor Physical Review B. 41: 822-825. DOI: 10.1103/Physrevb.41.822  0.318
1984 Gygi F, Maschke K, Andreoni W. Electron charge density of alkali halides beyond the rigid-ion approximation Solid State Communications. 49: 437-439. DOI: 10.1016/0038-1098(84)90658-6  0.361
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