We are interested in developing new theories, new algorithms, and new software to study materials at the atomic scale. To achieve predictive accuracy, our work combines density-functional theory with many-body quantum field theoretic methods. Below is some of our representative recent work on theory, methods, and software
![]() | Theory of the special displacement method for electronic structure calculations at finite temperature Journal Article In: Physical Review Research, vol. 2, pp. 013357, 2020. |
![]() | First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Journal Article In: Reports on Progress in Physics, vol. 83, no. 3, pp. 036501, 2020. |
![]() | SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states Journal Article In: Computer Physics Communications, vol. 247, pp. 106856, 2020. |
![]() | Ab initio theory of polarons: Formalism and applications Journal Article In: Physical Review B, vol. 99, pp. 235139, 2019. |
![]() | Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Journal Article In: Physical Review B, vol. 97, pp. 121201, 2018. |
![]() | Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials Journal Article In: Physical Review B, vol. 97, pp. 024420, 2018. |
![]() | Advanced capabilities for materials modelling with Quantum ESPRESSO Journal Article In: Journal of Physics: Condensed Matter, vol. 29, no. 46, pp. 465901, 2017. |
![]() | Electron-phonon interactions from first principles Journal Article In: Review of Modern Physics, vol. 89, pp. 015003, 2017. |
![]() | One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization Journal Article In: Physical Review B, vol. 94, pp. 075125, 2016. |
![]() | EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions Journal Article In: Computer Physics Communications, vol. 209, pp. 116 - 133, 2016, ISSN: 0010-4655. |
![]() | Fröhlich electron-phonon vertex from first principles Journal Article In: Physical Review Letters, vol. 115, pp. 176401, 2015. |