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

Marios Zacharias; Feliciano Giustino

Theory of the special displacement method for electronic structure calculations at finite temperature Journal Article

Physical Review Research, 2 , pp. 013357, 2020.

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First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé; Wenbin Li; Sven Reichardt; Feliciano Giustino

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.

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SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states

Martin Schlipf; Henry Lambert; Nourdine Zibouche; Feliciano Giustino

SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states Journal Article

Computer Physics Communications, 247 , pp. 106856, 2020.

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Ab initio theory of polarons: Formalism and applications

Weng Hong Sio; Carla Verdi; Samuel Poncé; Feliciano Giustino

Ab initio theory of polarons: Formalism and applications Journal Article

Physical Review B, 99 , pp. 235139, 2019.

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Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

Samuel Poncé; Elena R Margine; Feliciano Giustino

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Journal Article

Physical Review B, 97 , pp. 121201, 2018.

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Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials

Kun Cao; Henry Lambert; Paolo G Radaelli; Feliciano Giustino

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.

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Advanced capabilities for materials modelling with Quantum ESPRESSO

P Giannozzi; O Andreussi; T Brumme; O Bunau; Buongiorno M Nardelli; M Calandra; R Car; C Cavazzoni; D Ceresoli; M Cococcioni; N Colonna; I Carnimeo; Dal A Corso; S de Gironcoli; P Delugas; R A DiStasio; A Ferretti; A Floris; G Fratesi; G Fugallo; R Gebauer; U Gerstmann; F Giustino; T Gorni; J Jia; M Kawamura; H-Y Ko; A Kokalj; E Kü ç; M Lazzeri; M Marsili; N Marzari; F Mauri; N L Nguyen; H-V Nguyen; A Otero-de-la-Roza; L Paulatto; Ponc S é; D Rocca; R Sabatini; B Santra; M Schlipf; A P Seitsonen; A Smogunov; I Timrov; T Thonhauser; P Umari; N Vast; X Wu; S Baroni

Advanced capabilities for materials modelling with Quantum ESPRESSO Journal Article

Journal of Physics: Condensed Matter, 29 (46), pp. 465901, 2017.

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Electron-phonon interactions from first principles

Feliciano Giustino

Electron-phonon interactions from first principles Journal Article

Review of Modern Physics, 89 , pp. 015003, 2017.

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One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

Marios Zacharias; Feliciano Giustino

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization Journal Article

Physical Review B, 94 , pp. 075125, 2016.

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EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

S Poncé; E R Margine; C Verdi; F Giustino

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.

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Fröhlich electron-phonon vertex from first principles

Carla Verdi; Feliciano Giustino

Fröhlich electron-phonon vertex from first principles Journal Article

Physical Review Letters, 115 , pp. 176401, 2015.

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