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
Physical Review Research, 2 , pp. 013357, 2020.
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Journal Article
Reports on Progress in Physics, 83 (3), pp. 036501, 2020.
SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states Journal Article
Computer Physics Communications, 247 , pp. 106856, 2020.
Ab initio theory of polarons: Formalism and applications Journal Article
Physical Review B, 99 , pp. 235139, 2019.
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Journal Article
Physical Review B, 97 , pp. 121201, 2018.
Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials Journal Article
Physical Review B, 97 , pp. 024420, 2018.
Advanced capabilities for materials modelling with Quantum ESPRESSO Journal Article
Journal of Physics: Condensed Matter, 29 (46), pp. 465901, 2017.
Electron-phonon interactions from first principles Journal Article
Review of Modern Physics, 89 , pp. 015003, 2017.
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization Journal Article
Physical Review B, 94 , pp. 075125, 2016.
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions Journal Article
Computer Physics Communications, 209 , pp. 116 - 133, 2016, ISSN: 0010-4655.
Fröhlich electron-phonon vertex from first principles Journal Article
Physical Review Letters, 115 , pp. 176401, 2015.