The Ab initio Nanoscience Group for Simulation and Theoretical Research on Materials is located within the Chemistry Department at the University of California Davis and headed by Prof. Giulia Galli. We develop and use quantum mechanical simulation tools to understand and predict the properties and behavior of materials (solids, liquids and nanostructures) at the microscopic scale.



  • Selected Publications

    • "Temperature dependence of the thermal conductivity of thin silicon nanowires" D. Donadio and G. Galli, Nano Lett. (accepted).
    • "First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films", T. A. Pham, T. Li, S. Shankar, F. Gygi and G. Galli, Appl. Phys. Lett. (accepted).
    • "A first-principles study of weakly bound molecules using exact exchange and the Random Phase Approximation ", H-V Nguyen and G. Galli, J. Chem .Phys 132, 044109 (2010).[link]
    • "Van der Waals interactions in molecular assemblies from first-principles calculations", Y. Li, D. Lu, H-V Nguyen and G. Galli, J. Phys. Chem. A, 114, 1944-1952 (2010).[link]
    • "Ab initio calculation of van der Waals bonded molecular crystals", D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett. 102, 206411 (2009).[link]
    • "Nature and strength of interlayer binding in graphite", L. Spanu, S. Sorella and G. Galli, Phys. Rev. Lett., 103, 196401 (2009). [link]
    • "High energy excitations in silicon nanoparticles" , A. Gali, M. Vörös, D. Rocca, G. Zimanyi and G. Galli, Nano Lett. 9, 3780 (2009). [link][highlight]
    • "Surface induced crystallization in supercooled tetrahedral liquids", T. Li, D. Donadio, L. Ghiringhelli and G. Galli Nat. Mat. 8, 726 (2009). [link] [highlight]
    • "Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon", T. Li, D. Donadio and G. Galli, J. Chem. Phys., 131, 224519 (2009).[highlight]
    • "Atomistic simulations of heat transport in silicon nanowires", D. Donadio and G. Galli, Phys. Rev. Lett. 102, 195901 (2009). [link] [highlight]
    • "Theoretical investigation of methane under pressure", L. Spanu, D. Donadio, D. Hohl and G. Galli, J. Chem.Phys. 130, 164520 (2009).[link]
    • " Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of rhombohedral β-boron ", T. Ogitsu, F. Gygi, J. Reed, M. Udagawa, Y. Motome, E. Schwegler, and G.Galli, Phys Rev. B 81, 020102(R) (2010). [link][highlight]
    • "Imperfect crystal and unusual semiconductor: Boron,a frustrated element", T. Ogitsu, F.Gygi, J. Reed,Y. Motome, E. Schwegler and G.Galli, J. Amer. Chem. Soc. 131 (5), 1903 (2009)[ link][highlight]
    • "Calculation of quasi-particle energies of aromatic self-assembled monolayers on au(111)", Y. Li, D. Lu and G. Galli, J. Chem. Theory Comput., 5, 881 (2009). [link]

  • Exploring the mysteries of water: UCD/LLNL project among the top breakthroughs in computational science within Scidac. [ link]

  • We are part of the CCI Solar - Powering the Planet center: a NSF Center for Chemical Innovation led by Harry Gary at Caltech. [project website]

  • The Quantum Simulations of Materials and Nanostructure (Q-SIMAN): our SciDAC project is in its third year [ project website]. Our collaborators are Z.Bai, Francois Gygi and Warren Pickett at UCD, Wei Cai at Stanford University, David Ceperley at UIUC, Nicola Marzari at MIT, Nicola Spaldin at UCSB and J-L. Fattebert, Eric Schweglerat LLNL. [more info][in UCD news]

  • Q-SIMAN project featured in March 2009 Scidac review: http://www.scidacreview.org/0902/html/qsiman.html