Nicola Marzari

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 ==

Marzari has contributed to four areas that have shaped modern computational materials science: (1) the development and application of maximally localized Wannier functions, (2) the development of Koopmans-compliant and spectral functionals, (3) microscopic, first-principles theories of transport that bridge tunnelling, hydrodynamic and diffusive regimes, and (4) data-intensive materials discovery and open research infrastructures. 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 has led the development of open, FAIR infrastructures for computational materials science and they application to data-intensive materials discovery; notably, AiiDA for workflows and provenance and the Materials Cloud for dissemination. == Selected publications ==

• • • • • • • • • • • • • • == Awards and honours ==

• Fellow of the American Physical Society. • 2018 IBM Faculty Award. • 2022 PRACE HPC Excellence Award (inaugural winner, team lead). • 2023 National Prize for Open Research Data – special acknowledgement by the jury (Swiss Academies of Arts and Sciences). • 2025 Feynman Prize in Nanotechnology - Theory category. • 2026 David Adler Lectureship Award of the American Physical Society in the field of Materials Physics. == Roles ==

Marzari is the founding director (since 2014) of NCCR MARVEL, a Swiss National Centre of Competence in Research hosted at EPFL, and he leads the Laboratory for Materials Simulations in the Center for Scientific Computing, Theory, and Data at the Paul Scherrer Institute. == References ==