Wilhelm J - Search Results

1

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: wilhelm j. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235

2

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes.

Wilhelm J, Del Ben M, Hutter J. Wilhelm J, et al. J Chem Theory Comput. 2016 Aug 9;12(8):3623-35. doi: 10.1021/acs.jctc.6b00380. Epub 2016 Jul 13. J Chem Theory Comput. 2016. PMID: 27348184 Free article.

3

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

Wilhelm J, Seewald P, Del Ben M, Hutter J. Wilhelm J, et al. J Chem Theory Comput. 2016 Dec 13;12(12):5851-5859. doi: 10.1021/acs.jctc.6b00840. Epub 2016 Nov 4. J Chem Theory Comput. 2016. PMID: 27779863

4

Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.

Golze D, Benedikter N, Iannuzzi M, Wilhelm J, Hutter J. Golze D, et al. Among authors: wilhelm j. J Chem Phys. 2017 Jan 21;146(3):034105. doi: 10.1063/1.4973510. J Chem Phys. 2017. PMID: 28109230 Free article.

5

Toward GW Calculations on Thousands of Atoms.

Wilhelm J, Golze D, Talirz L, Hutter J, Pignedoli CA. Wilhelm J, et al. 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

6

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis.

Golze D, Wilhelm J, van Setten MJ, Rinke P. Golze D, et al. Among authors: wilhelm j. J Chem Theory Comput. 2018 Sep 11;14(9):4856-4869. doi: 10.1021/acs.jctc.8b00458. Epub 2018 Aug 27. J Chem Theory Comput. 2018. PMID: 30092140

7

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory.

Wilhelm J, VandeVondele J, Rybkin VV. Wilhelm J, et al. Angew Chem Int Ed Engl. 2019 Mar 18;58(12):3890-3893. doi: 10.1002/anie.201814053. Epub 2019 Feb 18. Angew Chem Int Ed Engl. 2019. PMID: 30776181 Free PMC article.

8

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder.

Duignan TT , Schenter GK , Fulton JL , Huthwelker T , Balasubramanian M , Galib M , Baer MD , Wilhelm J , Hutter J , Del Ben M , Zhao XS , Mundy CJ . Duignan TT , et al. Among authors: wilhelm j. Phys Chem Chem Phys. 2020 May 21;22(19):10641-10652. doi: 10.1039/c9cp06161d. Epub 2020 Jan 2. Phys Chem Chem Phys. 2020. PMID: 31894785 Free article.

9

Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.

Wilhelm J, Seewald P, Golze D. Wilhelm J, et al. J Chem Theory Comput. 2021 Mar 9;17(3):1662-1677. doi: 10.1021/acs.jctc.0c01282. Epub 2021 Feb 23. J Chem Theory Comput. 2021. PMID: 33621085 Free article.

10

C58 on Au(111): a scanning tunneling microscopy study.

Bajales N, Schmaus S, Miyamashi T, Wulfhekel W, Wilhelm J, Walz M, Stendel M, Bagrets A, Evers F, Ulas S, Kern B, Böttcher A, Kappes MM. Bajales N, et al. Among authors: wilhelm j. J Chem Phys. 2013 Mar 14;138(10):104703. doi: 10.1063/1.4793761. J Chem Phys. 2013. PMID: 23514509

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