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
1387 2016 Reproducibility in density functional theory calculations of solids MIJ Probert, PJ Hasnip, K Lejaeghere, G Bihlmayer, T Bjorkman, P Blaha, ...
Science 351 (6280), aad3000, 2016
76 2016 L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016
63 2016 Numerical quality control for DFT-based materials databases C Carbogno, KS Thygesen, B Bieniek, C Draxl, LM Ghiringhelli, A Gulans, ...
npj Computational Materials 8 (1), 69, 2022
20 2022 Critical assessment of G 0 W 0 calculations for 2D materials: the example of monolayer MoS2 R Rodrigues Pela, C Vona, S Lubeck, B Alex, I Gonzalez Oliva, C Draxl
npj Computational Materials 10 (1), 77, 2024
10 2024 Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals C Vona, S Lubeck, H Kleine, A Gulans, C Draxl
Physical Review B 108 (23), 235161, 2023
5 2023 Science 351, aad3000 (2016) K Lejaeghere, G Bihlmayer, T Björkman
Crossref, ISI, 0
4 Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models DT Speckhard, C Carbogno, L Ghiringhelli, S Lubeck, M Scheffler, ...
arXiv preprint arXiv:2303.14760, 2023
1 2023 Quality Control of Numerical Settings for DFT Calculations and Materials Databases C Carbogno, K Thygesen, BR Bieniek, C Draxl, L Ghiringhelli, A Gulans, ...
APS March Meeting Abstracts 2018, P12. 003, 2018
1 2018 Extrapolation to the complete basis-set limit in density-functional theory using statistical learning DT Speckhard, C Carbogno, LM Ghiringhelli, S Lubeck, M Scheffler, ...
Physical Review Materials 9 (1), 013801, 2025
2025 Electronic structure of MoS RR Pela, C Vona, S Lubeck, B Alex, IG Oliva, C Draxl
arXiv preprint arXiv:2310.04198, 2023
2023 Electronic structure of MoS R Rodrigues Pela, C Vona, S Lubeck, B Alex, I Gonzalez Oliva, C Draxl
arXiv e-prints, arXiv: 2310.04198, 2023
2023 Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models C Carbogno, L Ghiringhelli, S Lubeck, M Scheffler, C Draxl, D Speckhard
2023 