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- University of ViennaAT22 papers
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4 papers · 1 filter
- phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai +1
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase…
GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
Nourdine Zibouche, Martin Schlipf, Feliciano Giustino
Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device perform…
Dynamic Rashba-Dresselhaus Effect
Martin Schlipf, Feliciano Giustino
The Rashba-Dresselhaus effect is the splitting of doubly degenerate band extrema in semiconductors, accompanied by the emergence of counter-rotating spin textures and spin-momentum…
Plane wave basis set correction methods for RPA correlation energies
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-rang…