Nicola Marzari

Associate Professor in Computational Materials Science

Laurea in Physics, University of Trieste, 1992
PhD Physics, Cambridge University, 1996

Room 13-5066, 77 Mass. Ave., Cambridge, MA 02139
617-452-2758 (phone) 617-258-6534 (fax)
marzari@mit.edu
Prof. Marzari's Research Group (Quasiamore)

Professor Marzari's research is dedicated to the development and application of computational modeling to outstanding problems in materials science, using accurate quantum-mechanical descriptions of interacting electrons and nuclei.

The group has a focused effort in the areas of nanotechnology and of energy conversion and harvesting, with applications that encompass pristine and functionalized carbon nanotubes and semiconducting and metallic nanoparticles, and fuel-cell and hydrogen-storage materials, biomimetic catalysts and biomolecules, and electro-actuating polymers.

The group also co-develops and maintains an open-source computational laboratory at www.wannier.org and www.quantum-espresso.org.

Selected Publications

D. A. Scherlis and N. Marzari, "Pi-Stacking in Thiophene Oligomers as the Driving Force for Electroactive Materials and Devices," J. Am. Chem. Soc. 127, 3207–12 (2005).

M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, "Electronic-Enthalpy Functional for Finite Systems under Pressure," Phys. Rev. Lett. 94, 145501 (2005).

Y.-S. Lee, M. Buongiorno Nardelli, and N. Marzari, "Electronic-Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Nanotubes," Phys. Rev. Lett. 95, 076804 (2005).

P. Umari, A. Williamson, G. Galli, and N. Marzari, "Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations," Phys. Rev. Lett. 95, 207602 (2005).

D. A. Scherlis, J.-L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, "A Unified Electrostatic and Cavitation Model for First-Principles Molecular Dynamics in Solution," J. Chem. Phys. 124, 074103 (2006).

B. Kozinski and N. Marzari, "Static Dielectric Properties of Carbon Nanotubes from First-Principles," Phys. Rev. Lett., 96, 166801 (2006).

H.-L. Sit, M. Cococcioni, and N. Marzari, "Realistic, Quantitative Descriptions of Electron-Transfer Reactions: Diabatic Surfaces from First-Principles Molecular Dynamics," Phys. Rev. Lett. 97, 028303 (2006).

H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, "Density-Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach," Phys. Rev. Lett. 97, 103001 (2006).

Y.-S. Lee and N. Marzari, "Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes," Phys. Rev. Lett. 97, 116801 (2006).

N. Marzari, "Realistic Modeling of Nanostructures Using Density-Functional Theory," Bulletin of the Materials Research Society, 31 681-7 (2006).

B. Wood and N. Marzari, "Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in Alpha-AgI," Phys. Rev. Lett. 97, in press (2006).

Recently, Technology Insider and the MIT News Office published stories on carbon nanotube research performed by Prof. Marzari and Dr. Young-Su Lee.