Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 84: 2D Materials: Electronic structure, excitations, etc. III (joint session O/HL/TT)
O 84.7: Talk
Thursday, March 12, 2026, 16:30–16:45, HSZ/0204
Efficient GW calculations for metals from an accurate ab initio polarizability: the case of doped MoS2 monolayer — •Giacomo Sesti1, Pino D’Amico1, Alberto Guandalini2, Claudia Cardoso1, Andrea Ferretti1, and Daniele Varsano1 — 1CNR-NANO, Modena, Italy — 2Università di Roma La Sapienza, Roma, Italy
Many-body perturbation theory in the GW approximation has proved very successful for the calculation of quasiparticle (QP) band structures of semiconductors. QP corrections are less significant in metals and are typically disregarded for the computational cost involved. Also, GW calculations of metals suffer of specific methodological challenges to properly treat the screening. This is typically solved under the addiction of a Drude term, that however is inadequate at low dimensionalities1. Furtherly, even for metals, QP corrections become more relevant at lower dimensionalites.
Here, we present GW calculations of QPs for doped MoS2 monolayer showing excellent agreement with experimental ARPES measurements2. Such an unprecedented agreement has been possible thanks to the W-av method, which combines a Monte Carlo integration with interpolation approaches. This technique originally developed for 2D semiconductors3 is here extended to the metallic case.
1) Champagne et al. NanoLett. 23.10 (2023)
2) Liu et al. PRL. 122 (2019)
3) Guandalini et al., npj Computational Materials, 9 (2023)
Keywords: Many-body; Doped semiconductors; Quasiparticles; Metals; Ab-inito