Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
8171 2017 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
1577 * 2016 Optimization algorithm for the generation of ONCV pseudopotentials M Schlipf, F Gygi
Computer Physics Communications 196, 36-44, 2015
1163 2015 Origin of low carrier mobilities in halide perovskites S Poncé, M Schlipf, F Giustino
ACS Energy Letters 4 (2), 456-463, 2019
185 2019 Origin of Superconductivity and Latent Charge Density Wave in C Heil, S Poncé, H Lambert, M Schlipf, ER Margine, F Giustino
Physical review letters 119 (8), 087003, 2017
152 2017 Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite M Schlipf, S Poncé, F Giustino
Physical Review Letters 121 (8), 086402, 2018
107 2018 HSE hybrid functional within the FLAPW method and its application to GdN M Schlipf, M Betzinger, C Friedrich, M Ležaić, S Blügel
Physical Review B—Condensed Matter and Materials Physics 84 (12), 125142, 2011
58 2011 Hybrid functionals and GW approximation in the FLAPW method C Friedrich, M Betzinger, M Schlipf, S Blügel, A Schindlmayr
Journal of Physics: Condensed Matter 24 (29), 293201, 2012
57 2012 Melting of Pb Charge Glass and Simultaneous Pb–Cr Charge Transfer in PbCrO3 as the Origin of Volume Collapse R Yu, H Hojo, T Watanuki, M Mizumaki, T Mizokawa, K Oka, H Kim, ...
Journal of the American Chemical Society 137 (39), 12719-12728, 2015
54 2015 Dynamic rashba-dresselhaus effect M Schlipf, F Giustino
Physical Review Letters 127 (23), 237601, 2021
33 2021 Quasiparticle C Heil, M Schlipf, F Giustino
Physical Review B 98 (7), 075120, 2018
27 2018 GW band structure of monolayer N Zibouche, M Schlipf, F Giustino
Physical Review B 103 (12), 125401, 2021
26 2021 Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study M Schlipf, M Betzinger, M Ležaić, C Friedrich, S Blügel
Physical Review B—Condensed Matter and Materials Physics 88 (9), 094433, 2013
26 2013 Spin-polarized surface state in euo (100) J Klinkhammer, M Schlipf, F Craes, S Runte, T Michely, C Busse
Physical review letters 112 (1), 016803, 2014
21 2014 Fleur D Wortmann, G Michalicek, N Baadji, W Beida, M Betzinger, G Bihlmayer, ...
Zenodo, 2023
19 2023 SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states M Schlipf, H Lambert, N Zibouche, F Giustino
Computer Physics Communications 247, 106856, 2020
17 2020 Heyd-Scuseria-Ernzerhof Screened-Exchange Hybrid Functional for Complex Materials: All-Electron Implementation and Application M Schlipf
Forschungszentrum Jülich, 2013
15 2013 Benchmark phaseless auxiliary-field quantum Monte Carlo method for small molecules Z Sukurma, M Schlipf, M Humer, A Taheridehkordi, G Kresse
Journal of Chemical Theory and Computation 19 (15), 4921-4934, 2023
12 2023 Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids A Taheridehkordi, M Schlipf, Z Sukurma, M Humer, A Grüneis, G Kresse
The Journal of chemical physics 159 (4), 2023
8 2023 Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods M Humer, ME Harding, M Schlipf, A Taheridehkordi, Z Sukurma, ...
The Journal of Chemical Physics 157 (19), 2022
4 2022 