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Contact Infromation | |
| NAME | Giulia Galli | |
| PHONE | (925) 423-4223 | |
| FAX | (925) 422-6594 | |
| galligygi1@llnl.gov | ||
| ADDRESS | Lawrence Livermore National Lab 7000 East Avenue, L-415 Livermore, CA 94550 |
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Research Interests
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| My research activity is focussed on the investigation of systems and processes relevant to condensed matter physics, physical chemistry and material science, using electronic structure calculations and quantum simulations. At present this activity consists of three main projects: - Investigations of disordered systems under pressure, mostly liquids, with focus on characterizing the insulator to metal transition in hydrogen and hydrogen bonded systems. - Study of small organic molecules, including small DNA fragments, in water, using quantum mechanical simulation methods. Our investigations are aimed at characterizing both the structural and electronic properties of these systems and at testing the validity of widely used classical methods. Our long-range goal is the computation of free-energies for systems of biological interest, from first-principles. - Quantum simulation of nanostructures, including clusters and atomic and molecular lines on semiconducting surfaces, the main goal being the computation of optical properties. |
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Publications
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| Recent | "Conformation dynamics of dymethilposphate in solution ", E. Schwegler, G. Galli and F. Gygi (submitted) "On the structure and stability of germanium nanoclusters", L.Pizzagalli, G. Galli , J.Klepeis and F. Gygi (submitted). "Carbon lines on the SiC(001) surface", A.Catellani, G. Galli and P.Rigolli, Phys.Rev.B-RC 2000 (in press) "The solvation of Na+ in water: first principles simulations", J. White, E. Schwegler, G. Galli and F. Gygi, J. Chem. Phys. (in press). "Water under pressure", E. Schwegler, G. Galli and F. Gygi, Phys. Rev. Lett, 84, 2429 (2000). "Ab-initio simulations of deuterium under pressure", G. Galli, R.Hood, A.Hazi and F.Gygi, Phys. Rev. B 61, 909 (2000). "Wetting silicon carbide with nitrogen: a theoretical study", G. Galli, F. Gygi and A. Catellani, Phys. Rev. Lett. 83, 2006 (1999). "Quantum mechanical simulations of micro-fracture in a complex material"., G. Galli, F. Gygi and A. Catellani, Phys. Rev. Lett. 82, 3476 (1999). "Structural models of amorphous carbon surfaces", R. Haerle, G. Galli and A. Baldereschi, Appl. Phys. Lett. 75, 1718 (1999). "Crystal Structure of Carbon Dioxide at High Pressure: "superhard" polymeric carbon dioxide", C.S.Yoo, H.Cynn, F.Gygi, G. Galli , V.Iota, M.Nicol, S.Carlson, D.Hausermann, C.Mailhiot , Phys. Rev. Lett. 83, 5527 (1999). "Large-Scale electronic structure calculations using linear scaling methods", G. Galli, Phys. Stat. Sol. 217 (2000). "NOON- a non-orthogonal localized orbital order-N method", M. Sternerg, G. Galli and T.Frauenheim, Comp.Phys. Comm. 118, 200 (1999). |
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People in the Quantum Simulations Group |
| [Giulia Galli | Lorin Benedict | Stanimir Bonev | Erik Draeger | Jeffrey Grossman | Randy Hood | Burkhard Militzer | Laurent Pizzagalli | Aaron Puzder | Jean-Yves Raty | Fernando Reboredo | Eric Schwegler | Andrew Williamson ] |
| [QSG-Home | Fluids Under Pressure | Computational Biology | Surfaces and Nanostructures] [LLNL Home | LLNL Physics] |
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Date last modified: 01/28/02
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