Publications

Google scholar
Scopus
Identifier:
ORCiD: 0000-0002-2196-9350
ResearcherID: D-4971-2019

  1. J. Kockläuner, M. Shaker, M. Muth, S. Steinbach, C. Oleszak, O. Lytken, H.-P. Steinrück, D. Golze, Decoding Shake-up Satellites in XPS through Large-Scale ab initio
     Simulations: Spectral Signatures of Ring Fusion in Porphyrins (2025)
    arXiv:2509.26057
  2. M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne, The CP2K Program Package Made Simple, (2025) arXiv:2508.15559
  3. M. Leucke, R. L. Panadés-Barrueta, E. E. Bas, D. Golze, Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints, J. Open Source Softw., 10 (2025), 7859. DOI: 10.21105/joss.07859
  4. F. A. Delesma, M. Leucke, R. L. Panadés-Barrueta, D.Golze, GPU Acceleration of Three-Center Coulomb Integral Evaluation with Numeric Atom-Centered Orbitals, NIC Symposium 2025 Proceedings, 52 (2025), 113. DOI: 10.34734/FZJ-2025-01965
  5. Joseph W. Abbott, et al, Roadmap on Advancements of the FHI-aims Software Package, (2025) arXiv: 2505.00125
  6. L. Feuerstein, E. E. Bas, D. Golze, T. Heine, M. Oschatz, I. M. Weidinger, Nitrile Groups as Build-In Molecular Sensors for Interfacial Effects at Electrocatalytically Active Carbon–Nitrogen Materials, ACS Appl. Mater. Interfaces 16, (2025), 17, 23996, DOI:10.1021/acsami.5c02366
  7. J. Kockläuner, D. Golze, GW plus cumulant approach for predicting core-level shake-up satellites in large molecules, J. Chem. Theory Comput., 21 (2025), 21 3101, DOI:10.1021/acs.jctc.4c01754
  8. M. Azizi, F. A Delesma, M. Giantomassi, D. Zavickis, M. Kuisma, K. Thyghesen, D. Golze, A. Buccheri, M.-Y. Zhang, P. Rinke, C. Draxl, A. Gulans, X. Gonze, Precision benchmarks for solids: G0W0 calculations with different basis sets, Comput. Mater. Sci., 250 (2025), 113655, DOI:10.1016/j.commatsci.2024.113655
  9. T.-J. Liu, F. M. Arnold, A. Ghasemifard, Q.-L. Liu, D. Golze, A. Kuc, T. Heine, Electronic Structure and Topology in Gulf-edged Zigzag Graphene Nanoribbons, Phys. Rev. Materials, 9 (2025), 014203, DOI:10.1103/PhysRevMaterials.9.014203
  10. E. E. Bas , K. M. Garcia Alvarez, A. Schneemann, T. Heine, D. Golze, Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials including Host-Guest Interactions, J. Chem. Theory Comput., 20 (2024), 9547, DOI:10.1021/acs.jctc.4c01021
  11. M. Schambeck, D. Golze, J. Wilhelm, Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations, Phys. Rev. B, 110 (2024), 125146, DOI:10.1103/PhysRevB.110.125146
  12. M. Azizi, J. Wilhelm, D. Golze, F. A. Delesma, R. L. Panadés-Barrueta, P. Rinke, M. Giantomassi, X. Gonze, Validation of the GreenX library time-frequency component for efficient GW and RPA calculations, Phys. Rev. B, 109 (2024), 245101, DOI:10.1103/PhysRevB.109.245101
  13. F. A. Delesma, M. Leucke, D. Golze, P. Rinke, Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework, J. Chem. Phys. 160 (2024), 024118, DOI:10.1063/5.0184406
  14. M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panadés-Barrueta, F. A Delesma, A.r Buccheri, A. Gulans, P. Rinke, C. Draxl, X. Gonze, Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations, JOSS, 90 (2023), 5570, DOI: 10.21105/joss.05570
  15. R. L. Panadés-Barrueta, D. Golze, Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W, J. Chem. Theory Comput. (2023), DOI: 10.1021/acs.jctc.3c00555
  16. J. Li, D. Golze, W. Yang, Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies, J. Chem. Theory Comput. 18 (2022), 6637–6645, DOI: 10.1021/acs.jctc.2c00686
  17. J. Li, Y. Jin, P. Rinke, W. Yang, D. Golze, Benchmark of GW Methods for Core-Level Binding Energies, J. Chem. Theory Comput., 18 (2022), DOI:10.1021/acs.jctc.2c00617
  18. L. Li, J. Z. Low, J. Wilhelm, G. Liao, S. Gunasekaran, R. L. Starr, D. Golze, C. Nuckolls, M. L. Steigerwald, F. Evers, F, L. M. Campos, X. Yin, L. Venkararaman, Highly Conducting Single Molecule Topological Insulators based on Mono- and Di-Radical Cations, Nat. Chem., 14 (2022),  1061-1067, DOI:10.1038/s41557-022-00978-1
  19. Y. Yao, D. Golze, P. Rinke, V. Blum, Y. Kanai, All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies, J. Chem. Theory Comput., 18 (2022), 1569–1583, DOI: 10.1021/acs.jctc.1c01180
  20. D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, M. A. Caro, Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW, Chem. Mater. (2022), DOI:10.1021/acs.chemmater.1c04279
  21. J. Wilhelm, P. Seewald, D. Golze, Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets, J. Chem. Theory Comput., 17 (2021), 1662, DOI:110.1021/acs.jctc.0c01282
  22. L. Keller, V. Blum, P. Rinke, D. Golze, Relativistic correction scheme for core-level binding energies from GW, J. Chem. Phys., 153 (2020), 114110, DOI:10.1063/5.0018231
  23. T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations, J. Chem. Phys., 152 (2020), 194103, DOI:10.1063/5.0007045
  24. D. Golze, L. Keller, P. Rinke, Accurate absolute and relative core-level binding energies from GW, J. of Phys. Chem. Lett., (2020), DOI:10.1021/acs.jpclett.9b03423
  25. A. Stuke, C. Kunkel, D. Golze, M. Todorovic, J. T. Margraf, K. Reuter P. Rinke, H. Oberhofer, Atomic structures and orbital energies of 61,489 crystal-forming organic molecules, Sci. Data 7 (2020), 58, DOI:10.1038/s41597-020-0385-y
  26. L. K. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth, Nanoscale, 12 (2020), 3834, DOI:10.1039/C9NR06592J
  27. D. Golze, M. Dvorak, P. Rinke, The GW compendium: A practical guide to theoretical photoemission spectroscopy, Front. Chem., 7 (2019), 377,
    DOI:10.3389/fchem.2019.00377
  28. M. Dvorak, D. Golze, P. Rinke, Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE, Phys. Rev. Materials, 3 (2019), 070801, DOI:10.1103/PhysRevMaterials.3.070801
  29. L. K. Scarbath-Evers, M. Todorovic, D. Golze, R. Hammer, W. Widdra, D. Sebastiani, P. Rinke, Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers, Phys. Rev. Materials, 3 (2019), 011601(R), DOI:10.1103/PhysRevMaterials.3.011601
  30. D. Golze, J. Wilhelm, M. van Setten, P. Rinke, Core level binding energies from GW: An efficient full-frequency approach within a localized basis, J. Chem. Theory Comput., 14 (2018), 4856, DOI:10.1021/acs.jctc.8b00458
  31. X. Chen, E. Makkonen, D. Golze, O. Lopez-Acevedo, Silver-Stabilized Guanine Duplex: Structural and Optical Properties, J. Phys. Chem. Lett., 9 (2018), 4789, DOI:10.1021/acs.jpclett.8b01908
  32. J. Wilhelm, D. Golze, L.Talirz and J. Hutter, C. A. Pignedoli, Toward GW Calculations on Thousands of Atoms, J. Phys. Chem. Lett. , 9 (2018), 306, DOI:10.1021/acs.jpclett.7b02740
  33. D. Golze, M. Iannuzzi and J. Hutter, Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations, J. Chem. Theory Comput., 13, 2202, DOI:10.1021/acs.jctc.7b00148
  34. D. Golze, N. Benedikter, M. Iannuzzi, J. Wilhelm and J. Hutter, Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals, J. Chem. Phys., 146 (2017), 034105, DOI:10.1063/1.4973510
  35. D. Golze, J. Hutter and M. Iannuzzi, Wetting of water on hexagonal boron nitride@Rh(111): A QM/MM model based on atomic charges derived for nano-structured substrates, Phys. Chem. Chem. Phys., 17 (2015), 14307-14316, DOI:10.1039/c4cp04638b
  36. E. I. Izgorodina, D. Golze, R. Maganti, V. Armel, M. Taige, T. J. S. Schubert and D. R. MacFarlane. Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids, Phys. Chem. Chem. Phys., 16 (2014), 7209, DOI:10.1039/C3CP53035C
  37. D. Golze, M. Iannuzzi, M.-T. Nguyen, D. Passerone and J. Hutter., Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach, J. Chem. Theory Comput., 9 (2013), 5086, DOI:10.1021/ct400698y
  38. D. Golze, M. Icker and S. Berger. , Implementation of two-qubit and three-qubit quantum computers using liquid-state nuclear magnetic resonance, Concept. Magnetic Reson. A, 40 (2012), 25, DOI:10.1002/cmr.a.21222

PhD Thesis (2016)

Title: Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
Description: The objective of my thesis has been the development of approximative DFT-based methods that are computationally less expensive. The first strategy has been to combine different levels of theory into hybrid schemes, keeping the higher accuracy of DFT only for selected parts of the investigated system. I developed an image charge augmented quantum mechanics/molecular mechanics (QM/MM) scheme for the simulation of adsorption processes at metallic interfaces. The second strategy has been the linearization of the representation of the charge density using a local resolution-of-the-identity (LRI) approach yielding significant speed-ups of an already very efficient implementation. To further increase the LRI performance, I derived a highly performant analytic integral scheme for contracted spherical Gaussian functions.
All methods have been implemented in the electronic structure package CP2K in a very efficient and massively parallel fashion.
Supervisor and Place: Prof. Jürg Hutter, Department of Chemistry, Universität Zürich
Read: https://www.zora.uzh.ch/id/eprint/116638/