Personal Info

E-mail: nicola.marzari(at)materials.ox.ac.uk

Tel: 01865 612799; 01865 612788 (PA)

Web Link: http://mml.materials.ox.ac.uk/N

Academic Background: 

Toyota Chair in Materials Engineering, MIT (2009-2010); Associate Professor, MIT (2005-2010); AMAX Assistant Professor, MIT (2002-2004); Assistant Professor, MIT (2001-2002); Research Scientist, Princeton University (1999-2001); Research Scientist, Naval Research Laboratory (1998-99); NSF Postdoctoral Fellow, Rutgers University (1996-98); PhD in Physics, University of Cambridge (1993-96); Laurea in Physics, Universita’ di Trieste (1992)

Teaching Interests:

Undergraduate: Modelling and Simulation

Graduate: First-principles simulations

Research Interests:

Understand, predict, and design the properties of complex materials and devices from first-principles simulations. My research is dedicated to the development and application of computational modelling to outstanding problems in materials science, using quantum-mechanical descriptions of interacting electrons and nuclei that are verified and validated against experimental results and higher-order theories. This computational laboratory allows to characterize or predict materials’ properties directly from first-principles simulations, to screen or design new materials and devices with high-throughput calculations, and to connect microscopic and atomistic structure to macroscopic performance.

I have a focused effort in the areas of energy harvesting, conversion, and storage, of nanotechnology, and of biomaterials, with applications that encompass pristine and functionalized carbon nanotubes and graphene, semiconducting and metallic nanoparticles, fuel-cell, lithium-battery, and hydrogen-storage materials, ferroelectric and thermoelectric materials, organic photovoltaics, and biomimetic catalysts.

Methodological developments include large-scale simulations in realistic environments, based on localized-orbital, linear-scaling approaches and multiscale embedding; the development of computational spectroscopies (IR, Raman, and NMR) and of accurate approaches to describe optical and charge-transfer excitations; the study of chemical reactions in electrochemical environments, and of electronic and thermal transport in bulk or nanostructured materials and devices.

I contribute to the development and maintenance of open-source computational infrastructures that are state-of-the-art in first-principles electronic-structure modeling (www.wannier90.org, www.quantum-espresso.org ), and I also actively transmit this knowledge to my students, collaborators, and the wider scientific community worldwide with an outreach activity of electronic-structure classes, schools, workshops, and online materials.

Selected Publications:

N. Marzari, S. de Gironcoli and S. Baroni, ‘Structure and phase stability of GaxIn1-xP solid solutions from computational alchemy’, Phys. Rev. Lett., 72, 4001-4 (1994)

C. Molteni, N. Marzari, M.C. Payne and V. Heine, ‘Sliding mechanisms in aluminum grain boundaries’, Phys. Rev. Lett., 79, 869-72 (1997)

N. Marzari, D. Vanderbilt, and M.C. Payne, ‘Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators’, Phys. Rev. Lett., 79, 1337-40 (1997)

N. Marzari, and D. Vanderbilt, ‘Maximally-localized generalized Wannier functions for composite energy bands’, Phys. Rev. B, 56, 12847-65 (1997)

N. Marzari, D. Vanderbilt, A. De Vita and M.C. Payne, ‘Thermal contraction and disordering of the Al(110) surface’, Phys. Rev. Lett. 82, 3296-99 (1999)

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)

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)

B. Wood and N. Marzari, ‘Dynamical structure, bonding, and thermodynamics of the superionic sublattice in ?-AgI’, Phys. Rev. Lett. 97, 166401 (2006)

C. Brouder, G. Panati, M. Calandra, C. Mourougane, and N. Marzari, ‘Exponential localization of Wannier functions in insulators’, Phys. Rev. Lett. 98, 046402 (2007)

N. Bonini, M. Lazzeri, N. Marzari, and F. Mauri, ‘Phonon anharmonicities in graphite and graphene’, Phys. Rev. Lett. 99, 176802 (2007)

G. Cantele, Y.-S. Lee, D. Ninno, and N. Marzari, ‘Spin Channels in Functionalized Graphene Nanoribbons’, NANO LETTERS 9 3425-29 (2009)

T. Thonhauser, D. Ceresoli, A.A. Mostofi, et al., ‘A converse approach to the calculation of NMR shielding tensors’, Journal of Chemical Physics 131, 101101 (2009)

P. Giannozzi, S. Baroni, N. Bonini, et al., ‘QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials’, J. of Physics Condensed Matter 21, 395502 (2009)

U.G.E. Perera, H.J. Kulik, V. Iancu, L.G.G.V. Dias da Silva, S.E. Ulloa, N. Marzari, S.-W. Hla, ‘Charge Transfer and Spatially Extended Kondo Resonance in Magnetic Molecules’, Physical Review Letters 105, 106601 (2010)