Nicola Marzari
Nicola Marzari is a computational materials scientist and condensed-matter physicist known for his contributions to electronic-structure theory, data-intensive materials discovery, and open research infrastructures. He is Professor and Chair of Theory and Simulation of Materials at the École polytechnique fédérale de Lausanne and heads the Laboratory for Materials Simulations at the Paul Scherrer Institute. In July 2025 the Cavendish Laboratory announced his appointment as the next Cavendish Professor of Physics at the University of Cambridge, to be taken up in 2026.
Education and career
Marzari received a Laurea in physics from the University of Trieste and a PhD in physics from the University of Cambridge. He held the Toyota Chair for Materials Processing at the Massachusetts Institute of Technology, where he was on the faculty from 2001 to 2011, and was the inaugural Statutory Chair of Materials Modelling at the University of Oxford, where he directed the Materials Modelling Laboratory in 2010–11. He joined EPFL in 2011 as Chair of Theory and Simulation of Materials and, since 2014, has been founding director of the Swiss National Centre of Competence in Research MARVEL.
Research
Marzari has contributed to three areas that have shaped modern computational materials science: the development and application of maximally localized Wannier functions the development of Koopmans-compliant density-functionals and microscopic, first-principles theories of transport that bridge ballistic, hydrodynamic and diffusive regimes.
Maximally localized Wannier functions
Marzari and David Vanderbilt introduced the method of maximally localized Wannier functions, widely used to analyse and model the electronic structure of solids and nanostructures, including the extension to entangled bands.
Koopmans spectral functionals
Building on the idea that approximate DFT should satisfy a generalized Koopmans' condition, Marzari and collaborators introduced and developed Koopmans-compliant functionals—orbital-density–dependent functionals that correct self-interaction and deliver accurate spectral properties while retaining a variational total-energy framework. Subsequent work extended the approach to extended systems and periodic boundary conditions and led to a community software stack and benchmarks, establishing Koopmans functionals as a practical, accurate route to quasiparticle spectra for molecules, solids and disordered phases.
Microscopic theories of thermal transport
In heat transport, Marzari's groups introduced relaxons—the exact kinetic eigenmodes that carry heat in crystals—clarifying hydrodynamic regimes and momentum-conserving scattering within the phonon Boltzmann equation. They later derived, from the Wigner phase-space formulation of quantum mechanics, a unified transport equation that seamlessly recovers the Peierls and Allen–Feldman limits and the intermediate regimes. This framework led to a generalization of Fourier's law into viscous heat equations, introducing the notion of thermal viscosity that governs fluid-like heat flow in the hydrodynamic regime. A subsequent article formalized the Wigner heat-transport equation and its foundations.
He has led the development of open, FAIR infrastructures for computational materials science, notably the AiiDA workflow and provenance platform and the Materials Cloud data and tool hub.
Selected publications
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Awards and honours
Fellow of the American Physical Society.PRACE HPC Excellence Award.National Prize for Open Research Data – special acknowledgement by the jury.
Roles
Marzari is the founding director of NCCR MARVEL, a Swiss National Centre of Competence in Research hosted at EPFL. He leads the Laboratory for Materials Simulations at the Paul Scherrer Institute.