Nicola Marzari

Nicola Marzari
Alma materUniversity of Trieste
University of Cambridge
Scientific career
FieldsComputational materials science, condensed-matter physics
InstitutionsUniversity of Cambridge
École polytechnique fédérale de Lausanne
Paul Scherrer Institute

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 (EPFL) and heads the Laboratory for Materials Simulations at the Paul Scherrer Institute (PSI).[1][2] 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.[3][4]

Education and career

Marzari received a Laurea in physics from the University of Trieste and a PhD in physics from the University of Cambridge.[5] 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.[1][6][7]

Research

Marzari has contributed to three areas that have shaped modern computational materials science: (1) the development and application of maximally localized Wannier functions (2) the development of Koopmans-compliant (spectral) density-functionals and (3) 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 (MLWFs), widely used to analyse and model the electronic structure of solids and nanostructures, including the extension to entangled bands.[8][9][10]

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.[11][12] 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.[13][14][15]

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.[16] 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.[17] 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.[18] A subsequent article formalized the Wigner heat-transport equation and its foundations.[19]

Open research infrastructures

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.[20][21][22]

Selected publications

Awards and honours

  • Fellow of the American Physical Society (APS).[23][24]
  • PRACE HPC Excellence Award (inaugural winner, team lead).[25][26]
  • National Prize for Open Research Data – special acknowledgement by the jury (Swiss Academies of Arts and Sciences).[27][28]

Roles

Marzari is the founding director (since 2014) of NCCR MARVEL, a Swiss National Centre of Competence in Research hosted at EPFL.[6][7] He leads the Laboratory for Materials Simulations at the Paul Scherrer Institute.[2]

References

  1. ^ a b "Nicola Marzari – People". EPFL. Retrieved 22 September 2025.
  2. ^ a b "Laboratory for Materials Simulations (LMS)". Paul Scherrer Institute. 21 January 2025. Retrieved 22 September 2025.
  3. ^ "Next Cavendish Professor of Physics announced". Cavendish Laboratory, University of Cambridge. 2 July 2025. Retrieved 22 September 2025.
  4. ^ "Nicola Marzari is named Cavendish Professor of Physics". NCCR MARVEL. 7 July 2025. Retrieved 22 September 2025.
  5. ^ "Prof. Dr. Nicola Marzari". Paul Scherrer Institute. Retrieved 22 September 2025.
  6. ^ a b "Nicola Marzari – Profile". NCCR MARVEL. Retrieved 22 September 2025.
  7. ^ a b "NCCR MARVEL". Swiss National Science Foundation. Retrieved 22 September 2025.
  8. ^ Marzari, Nicola; Vanderbilt, David (1997). "Maximally localized generalized Wannier functions for composite energy bands". Physical Review B. 56 (20): 12847–12865. arXiv:cond-mat/9707145. Bibcode:1997PhRvB..5612847M. doi:10.1103/PhysRevB.56.12847.
  9. ^ Souza, Ivo; Marzari, Nicola; Vanderbilt, David (2001). "Maximally localized Wannier functions for entangled energy bands". Physical Review B. 65 (3) 035109. arXiv:cond-mat/0108084. Bibcode:2001PhRvB..65c5109S. doi:10.1103/PhysRevB.65.035109.
  10. ^ Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.; Souza, Ivo; Vanderbilt, David (2012). "Maximally localized Wannier functions: Theory and applications". Reviews of Modern Physics. 84 (4): 1419–1475. arXiv:1112.5411. Bibcode:2012RvMP...84.1419M. doi:10.1103/RevModPhys.84.1419.
  11. ^ Dabo, Ismaila; Ferretti, Andrea; Poilvert, Nicolas; Li, Yanli; Marzari, Nicola; Cococcioni, Matteo (2010). "Koopmans' condition for density-functional theory". Physical Review B. 82 (11) 115121. arXiv:1008.1934. Bibcode:2010PhRvB..82k5121D. doi:10.1103/PhysRevB.82.115121.
  12. ^ Borghi, Giovanni; Ferretti, Andrea; Nguyen, Ngoc Linh; Dabo, Ismaila; Marzari, Nicola (2014). "Koopmans-compliant functionals and their performance against reference molecular data". Physical Review B. 90 (7) 075135. arXiv:1405.4635. Bibcode:2014PhRvB..90g5135B. doi:10.1103/PhysRevB.90.075135.
  13. ^ Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola (2018). "Koopmans-Compliant Spectral Functionals for Extended Systems". Physical Review X. 8 (2) 021051. arXiv:1708.08518. Bibcode:2018PhRvX...8b1051N. doi:10.1103/PhysRevX.8.021051.
  14. ^ Colonna, Nicola; Nguyen, Ngoc Linh; Ferretti, Andrea; Marzari, Nicola (2022). "Koopmans spectral functionals in periodic-boundary conditions". Journal of Chemical Theory and Computation. 18 (6): 3907–3923. doi:10.1021/acs.jctc.2c00161. PMID 35924825.
  15. ^ Linscott, E. B.; Rahaman, O.; Colonna, N.; Ferretti, A.; Marzari, N.; Dabo, I. (2023). "koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals". Journal of Chemical Theory and Computation. 19 (24): 8357–8372. doi:10.1021/acs.jctc.3c00652. PMC 10601481. PMID 37610300.
  16. ^ Cepellotti, Andrea; Marzari, Nicola (2016). "Thermal Transport in Crystals as a Kinetic Theory of Relaxons". Physical Review X. 6 (4) 041013. arXiv:1603.02608. Bibcode:2016PhRvX...6d1013C. doi:10.1103/PhysRevX.6.041013.
  17. ^ Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco (2019). "Unified theory of thermal transport in crystals and glasses". Nature Physics. 15 (8): 809–813. arXiv:1901.01964. Bibcode:2019NatPh..15..809S. doi:10.1038/s41567-019-0520-x.
  18. ^ Simoncelli, Michele; Cepellotti, Andrea; Marzari, Nicola; Mauri, Francesco (2020). "Generalization of Fourier's Law into Viscous Heat Equations". Physical Review X. 10 (1) 011019. arXiv:1906.09743. Bibcode:2020PhRvX..10a1019S. doi:10.1103/PhysRevX.10.011019.
  19. ^ Simoncelli, Michele; Mauri, Francesco; Marzari, Nicola (2022). "Wigner formulation of thermal transport in solids". Physical Review X. 12 (4) 041011. arXiv:2112.06897. Bibcode:2022PhRvX..12d1011S. doi:10.1103/PhysRevX.12.041011.
  20. ^ Pizzi, Giovanni; Cepellotti, Andrea; Sabatini, Riccardo; Marzari, Nicola; Kozinsky, Boris (2016). "AiiDA: automated interactive infrastructure and database for computational science". Computational Materials Science. 111: 218–230. arXiv:1504.01163. doi:10.1016/j.commatsci.2015.09.013.
  21. ^ Huber, Sebastiaan P.; Uhrin, Martin; Pizzi, Giovanni; Talirz, Leopold; Marzari, Nicola; Smit, Berend (2020). "AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance". Scientific Data. 7 (1) 300. doi:10.1038/s41597-020-00638-4. PMC 7479590. PMID 32901044.
  22. ^ Talirz, Leopold; Kumbhar, Snehal; Passaro, Elsa; Yakutovich, Aliaksandr V.; Granata, Valeria; Gargiulo, Fernando; others (2020). "Materials Cloud, a platform for open computational science". Scientific Data. 7 (1) 299. doi:10.1038/s41597-020-00637-5. PMC 7479138. PMID 32901046.
  23. ^ "Editors of PRX Energy". American Physical Society. 24 January 2024. Retrieved 22 September 2025.
  24. ^ "Nicola Marzari named Fellow of the American Physical Society". EPFL News. 12 January 2015. Retrieved 22 September 2025.
  25. ^ "Winner – Inaugural PRACE HPC Excellence Award". PRACE. 20 June 2022. Retrieved 22 September 2025.
  26. ^ Sargent, Carey (21 June 2022). "MARVEL team wins an award for ground-breaking work on topological materials". EPFL News. Retrieved 22 September 2025.
  27. ^ "Swiss Open Research Data prize acknowledges Nicola Marzari and team". NCCR MARVEL. 12 December 2023. Retrieved 22 September 2025.
  28. ^ Luterbacher, Celia (13 December 2023). "Nicola Marzari receives Open Research Data prize acknowledgement". EPFL News. Retrieved 22 September 2025.
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