Research Areas

The group focuses on the development and application of advanced computational methods for accurate description and rational design of novel superconductors.

The team has been co-developing the open-source EPW package that offers unique functionalities for modeling materials properties defined by electron-phonon interactions.

Select Awards

2023-2026: DOE award to enable exascale computing of electron-phonon couplings for finite-temperature materials design

2023-2026: NSF CMMT award to design novel superconductors

2021-2025: NSF CSSI award to create an advanced electronic structure modeling infrastructure

2021-2025: NSF CMMT award to develop methods for superconductivity modeling

2021-2023: NSF EAGER award to design novel superconductors

2020-2022: NSF CMMT award to organize schools on electron-phonon physics

2017-2021: NSF S2I-SSE award to advance the EPW code

2017-2024: NSF DUE award to train undergraduate students in STEM fields

2014-2015: SUNY-4E Network of Excellence grant to design new carbon-based materials

2011-2012: Marie Curie Intra-European Fellowship to develop methods for superconductivity modeling

Select Publications

Electron-phonon physics from first principles using the EPW code
H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolomé, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino,
npj Comput. Mater. 9, 156 (2023)


Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe₂
S. Das, H. Paudyal, E. R. Margine, D. F. Agterberg, and I. I. Mazin,
npj Comput. Mater. 9, 66 (2023)


Ab initio study of Li-Mg-B superconductors
G. P. Kafle, C. R. Tomassetti, I. I. Mazin, A. N. Kolmogorov, and E. R. Margine,
Phys. Rev. Materials 6, 084801 (2022)


First-principles predictions of Hall and drift mobilities in semiconductors
S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino,
Phys. Rev. Research 3, 043022 (2021)


Unusual Pressure-Induced Periodic Lattice Distortion in SnSe₂
J. Ying, H. Paudyal, C. Heil, X.-J. Chen, V. V. Struzhkin, and E. R. Margine,
Phys. Rev. Lett. 121, 027003 (2018)


Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
S. Poncé, E. R. Margine, and F. Giustino, Phys. Rev. B 97, 121201(R) (2018)


Origin of Superconductivity and Latent Charge Density Wave in NbS₂
C. Heil, S. Poncé, H. Lambert, M. Schlipf, E. R. Margine, and F. Giustino,
Phys. Rev. Lett. 119, 087003 (2017)


EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
S. Poncé, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)

Research Sponsors