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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. Among authors: golze d. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235
Toward GW Calculations on Thousands of Atoms.
Wilhelm J, Golze D, Talirz L, Hutter J, Pignedoli CA. Wilhelm J, et al. Among authors: golze d. J Phys Chem Lett. 2018 Jan 18;9(2):306-312. doi: 10.1021/acs.jpclett.7b02740. Epub 2018 Jan 5. J Phys Chem Lett. 2018. PMID: 29280376
Relativistic correction scheme for core-level binding energies from GW.
Keller L, Blum V, Rinke P, Golze D. Keller L, et al. Among authors: golze d. J Chem Phys. 2020 Sep 21;153(11):114110. doi: 10.1063/5.0018231. J Chem Phys. 2020. PMID: 32962377
We show that this element-specific relativistic correction, when applied to a previously reported benchmark set of 65 core-state excitations [D. Golze et al., J. Phys. Chem. Lett. 11, 1840-1847 (2020)], reduces the mean absolute error (MAE) with respect to the exper …
We show that this element-specific relativistic correction, when applied to a previously reported benchmark set of 65 core-state excitations …
23 results