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.



  • Some of the group most recent publications:

    • "Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon", T. Li, D.Donadio and G.Galli, J. Chem. Phys. (accepted).
    • " The 1,4-Phenylenediisocyande Dimer: Gas-phase properties and insights into organic self-assembled", R. P. Steele , R. A. DiStasio Jr., M. Head-Gordon, Y. Li and G. Galli, Phys.Chem.Chem.Phys., (in press).
    • "The nature and strength of inter-layer binding in graphite", L. Spanu, S. Sorella, and G. Galli, Phys. Rev. Lett. (accepted).
    • "High energy excitations in silicon nanoparticles" , A. Gali, Adam, M.Vörös, D.Rocca, G. Zimanyi, and G.Galli, Nanolett. (in press).
    • "Surface Induced Crystallization in Supercooled Tetrahedral Liquids", T. Li, D. Donadio, L.Ghiringhelli and G.Galli Nat. Mat. 8, 726 (2009).[link][highlight]
    • "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]
    • "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 and G. Galli, J. Chem.Phys. 130, 164520 (2009).[link]
    • "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

  • DOE workshop on" Discovery in Basic Energy Sciences: The Role of Computing at the Extreme Scale", August 13-15, 2009, Washington D.C.; chairs: Giulia Galli and Thom Dunning.