ResearchOur research activity focuses on the development of scalable algorithms for simulations on large parallel computers. We are supported by the Department of Energy Office of Basic Energy Sciences through the MICCoM Computational Materials Science center and grant DE-SC0008938.
The software developed in our research group is used in applications to first-principles simulations in the areas of high-pressure physics, chemistry and nanotechnology.
Selected recent publications that have made use of the Qbox software
E. Sevgen, F. Giberti, H. Sidky, J.K. Whitmer, G. Galli, F. Gygi, J.J. de Pablo, Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods, J. Chem. Theory Comput. 14, 2881-2888 (2018). dx.doi.org/10.1021/acs.jctc.8b00192
T.A.Pham, et al., Electronic structure of aqueous solutions: Bridging the gap between theory and experiments, Sci. Adv. 3, e1603210 (2017). dx.doi.org/10.1126/sciadv.1603210
D. Pan and G. Galli, The fate of carbon dioxide in water-rich fluids under extreme conditions Science Advances 2, e1601278 (2016).
D. E. Taylor et al. Blind Test of Density-Functional Based Methods on Intermolecular Interaction Energies J. Chem. Phys. 145, 124105 (2016). DOI: 10.1063/1.4961095
William D. Dawson and Francois Gygi, Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems J. Chem. Theory Comput. 11, 4655 (2015). DOI: 10.1021/acs.jctc.5b00826 dx.doi.org/10.1021/acs.jctc.5b00826
Alex P. Gaiduk, Francois Gygi and Giulia Galli, Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals J. Phys. Chem. Lett. 6, 2902-2908 (2015). dx.doi.org/10.1021/acs.jpclett.5b00901
Quan Wan, Leonardo Spanu, Francois Gygi, Giulia Galli, Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals J. Phys. Chem. Lett. 5, 2562-2567 (2014). dx.doi.org/10.1021/jz501168p
Alex P. Gaiduk, Cui Zhang, Francois Gygi, Giulia Galli, Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals, Chem. Phys. Lett. 604 89-96 (2014). dx.doi.org/10.1016/j.cplett.2014.04.037
Ding Pan, Leonardo Spanu, Brandon Harrison, Dimitri A. Sverjensky, Giulia Galli, Dielectric Properties of Water under Extreme Conditions and Transport of Carbonates in the Deep Earth, Proc. Natl. Acad. Sci. 110 6646-6650 (2013). Freely available online through the PNAS open access option.
C. Zhang, D. Donadio, F. Gygi and G. Galli, First-Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals, J. Chem. Theory Comput. 7, 1443, (2011). dx.doi.org/10.1021/ct2000952
T. Li, F. Gygi, G. Galli, Tailored Nanoheterojunctions for Optimized Light Emission, Phys. Rev. Lett. 107, 206805 (2011). dx.doi.org/10.1103/PhysRevLett.107.206805
C. Zhang, J. Wu, G. Galli and F. Gygi, Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals, J. Chem. Theory Comput. 7, 3054 (2011). dx.doi.org/10.1021/ct200329e.
D. Donadio, L. Spanu, I. Duchemin, F. Gygi and G. Galli, Ab initio investigation of the melting line of nitrogen at high pressure, Phys. Rev. B82, 020102R (2010). dx.doi.org/10.1103/PhysRevB.82.020102.
T. Ogitsu, F. Gygi, J. Reed, Y. Motome, E. Schwegler, G. Galli, Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element, J. Am. Chem. Soc. 131, 1903-1909 (2009).
Eric Schwegler, Manu Sharma, Francois Gygi and Giulia Galli, "Melting of ice under pressure" Proc. Natl. Acad. Sci. 105 14779-14783 (2008). Freely available online through the PNAS open access option.
Giancarlo Cicero, Jeffrey C. Grossman, Eric Schwegler, Francois Gygi, and Giulia Galli, "Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study" J. Am. Chem. Soc., ASAP Article 10.1021/ja074418+ S0002-7863(07)04418-6 http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/asap/abs/ja074418+.html
A. A. Correa, S. A. Bonev and G. Galli, "Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory" PNAS 103, 1204-1208 (2006). http://www.pnas.org/cgi/content/abstract/103/5/1204 In this paper, Qbox was used to perform two-phase simulations of carbon in order to locate phase boundaries in the phase diagram of carbon at high pressures.
F. Gygi and G. Galli, "Ab initio simulations in extreme conditions", Materials Today 8, 26-32 (2005). (review paper).
S.A. Bonev, E. Schwegler, T. Ogitsu, and G. Galli, "A quantum fluid of metallic hydrogen suggested by first-principles calculations", Nature 431, 669-672 (2004).
J.Y. Raty, F. Gygi, and G. Galli, "Growth of carbon nanotubes on metal nanoparticles: A microscopic mechanism from ab initio molecular dynamics simulations", Physical Review Letters 95, 096103 (2005).
A. Puzder, A.J. Williamson, F.Gygi and G.Galli, Self-healing of CdSe nanoparticles: A first-principles study, Phys. Rev. Lett. 92, 217401 (2004).
E. Schwegler, J.C. Grossman, F. Gygi and G.Galli, Towards an assessment of the accuracy of density functional theory for first-principles simulations of water II, J. Chem. Phys 121, 5400 (2004).
T.Ogitsu, E.Schwegler, F. Gygi and G. Galli, Melting of Lithium Hydride under Pressure, Phys. Rev. Lett. 91 175502 (2003).
M.R.Manaa, E.J.Reed, L.E.Fried, G.Galli and F.Gygi, Early chemistry in hot and dense nitromethane: Molecular dynamics simulations, J. Chem. Phys. 120, 10146 (2004).
S. Bonev, F.Gygi, T. Ogitsu and G.Galli, High-pressure phases of solid CO2, Phys. Rev. Lett. 91 (6): Art. No. 065501 (2003).