Nicola Marzari is a computational materials scientist and condensed-matter physicist known for his contributions to electronic-structure theory, transport theories, 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 (EPFL) and heads the Laboratory for Materials Simulations at the Paul Scherrer Institute (PSI). 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 (UK), 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
Maximally localized Wannier functions Marzari and David Vanderbilt introduced the method of maximally localized Wannier functions (MLWFs), 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 (piecewise linearity of the total energy with respect to fractional occupations of any orbital), 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 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 (crystals) and Allen–Feldman (glasses) 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.
Open research infrastructures He been involved in the development of open, FAIR infrastructures for computational materials science and they application to data-intensive materials discovery: AiiDA for workflows and provenance and the Materials Cloud for dissemination.
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