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Publications of the NOMAD Laboratory

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2026

Articles

1. A. Grüneis, E. Moerman, M. Scheffler, T. Shen, I. Y. Zhang,
   Coupled-cluster theory for the ground state and for excitations.
   Electron. Struct. 2026 in press in "Roadmap for Advancement of the FHI-aims Software Package",  https://doi.org/10.1088/2516-1075/ae8067 
   Download (2026): pdf

2. Akhil S. Nair, L. Foppa, M. Scheffler,
   Interpretable Bayesian Optimization for Catalyst Discovery.
   Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/d5fd00159e 
   Download (2026): pdf

3. Akhil S. Nair, L. Foppa,
   A Critical Examination of Active Learning Workflows in Materials Science.
   Digital Discovery 2026; 5 (6): 2366–2382, https://doi.org/10.1039/d6dd00081a 
   Download (2026): pdf

4. B. Jia, M. Zhang, Z. Guan, H. Gong, X. Ren,
   All-electron quasiparticle self-consistent GW for molecules and periodic systems within the numerical atomic orbital framework.
   J. Chem. Phys. 164, 194115 (2026), https://doi.org/10.1063/5.0332586 
   Download (2026): pdf

5. C. Yin, X. Wan, W. Yu, Y. Lu, J. Feng, T. Liu, S. Zhao, K. Liang, Q. Wei, Y. Guo, S. Liu, Z. Zhang,
   Explainable Analysis and Optimization of the Thermal Field in Gallium Oxide Single Crystal Growth Based on Machine Learning.
   Cryst. Growth Des. 2026, 26, 3, 1197–1209, https://doi.org/10.1021/acs.cgd.5c01285 
   Download (2026): pdf

6. L. Foppa, M. Scheffler,
   Rethinking Catalysis: Interpretable AI and Description of Real-World Conditions via Materials Genes.
   Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00137D 
   Download (2026): pdf

7. L. Foppa and M. Scheffler,
   Unveiling the Core of Materials Properties via SISSO and Sensitivity Analysis.
   Submitted for publication April 9, 2026, https://arxiv.org/abs/2604.08122 
   Preprint Download (2026): arXiv

8. J. Behler, G. Csanyi, L. Foppa, K. Kang, M. F. Langer, J. T. Margraf, Akhil S. Nair, T. A. R. Purcell, P. Rinke, M. Scheffler, 
   Workflows for Artificial Intelligence.
   Electron. Struct. 2026 in press in "Roadmap for Advancement of the FHI-aims Software Package", https://doi.org/10.1088/2516-1075/ae8067
   Download (2026): pdf

9. J. Zhang, B. Zhao, Y. Li, Y. Xu, H. Zhang, K. Kang, and M. Scheffler,
   Ab initio-based Deep-Learning Prediction of Carrier Mobility in Strongly Anharmonic Materials.
   Submitted for publication August 19, 2026, https://doi.org/10.48550/arXiv.2608.19053 
   Preprint Download (2026): arXiv

10. J. Quan, M. Zhang, N. Rybin, M. Zacharias, X. Ren, H. Jiang, M. Scheffler, C. Carbogno,
    Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding.
    Electron. Struct. 2026 in press in "Roadmap for Advancement of the FHI-aims Software Package", https://doi.org/10.1088/2516-1075/ae8067 
    Download (2026): pdf

11. J.W. Abbott, C.M. Acosta, A. Akkoush, and 197 more,
    Roadmap on Advancements of the FHI-aims Software Package.
    Electron. Struct. 2026 in press, https://doi.org/10.1088/2516-1075/ae8067 
    Download (2026): pdf

12. K. Kang, D. G. Cahill, and A. Schleife,
    Temperature-dependent optical and magneto-optical spectra of ferromagnetic bcc Fe.
    Phys. Rev. B 113, 184408, https://doi.org/10.1103/gpk7-gr7q 
    Download (2026): pdf

13. I. Kowalec, H. I. Rivera-Arrieta, Z. Lu, L. Foppa, M. Scheffler, C. R. A. Catlow,  and A. J. Logsdail,
    Role of monodentate formate in product selectivity for CO₂ hydrogenation on Pd-based alloy catalysts.
    Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00125K 
    Download (2026): pdf

14. N. Lawes, I. Kowalec, S. Mediavilla-Madrigal, K. J. Aggett, L. R. Smith, M. Dearg, T. J. A. Slater, E. McCarthy, H. I. Rivera-Arrieta, M. Scheffler, D. J. Morgan, D. J. Willock, A. M. Beale, A. J. Logsdail, N. F. Dummer, M. Bowker, C. R. A. Catlow, S. H. Taylor, and G. J. Hutchings,
    The Important Role of Alloy−Oxide Interfaces in Controlling Methanol Formation in CO₂ Hydrogenation.
    ACS Catal. 2026, 16, 3, 2209–2221, https://doi.org/10.1021/acscatal.5c06703 
    Download (2026): pdf

15. K. Lion, P. Mazzolini, K. Egbo, T. Markurt, O. Bierwagen, M. Albrecht, and C. Draxl, 
    ⁡ß⁢-Ga₂⁢O₃(001) surface reconstructions from first principles and experiment.
    Phys. Rev. Materials 10, 043603, https://doi.org/10.1103/wzfr-rllh  
    Download (2026): pdf 

16. M. Zhang, P. Lin, R. Shi, X. Ren,
    Low-Scaling GW Calculations of Quasi-Particle Energies for Extended Systems within the Numerical Atomic Orbital Framework.
    J. Chem. Theory Comput. (2026) 22 (11): 5770–5788, https://doi.org/10.1021/acs.jctc.6c00618 
    Download (2026): pdf 

17. J. Yu, X. Zhang, M. Zhang, Y. Cao, Q. Sun, and H.-Z. Ye,
    Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization.
    Submitted for publication July 13, 2026, https://arxiv.org/pdf/2607.11711 
    Preprint Download (2026): arXiv

18. J. Quan, N. Rybin, M. Scheffler, C. Carbogno,
    Efficient Band Structure Unfolding with Atomic-centered Orbitals: General Theory and Application.
    Phys. Rev. B 113, 085112, https://doi.org/10.1103/7xym-7388 
    Download (2026): pdf

19. W. Yu, J. Shi, X. Wan, J. Li, J. Robertson, Z. Zhang, S. Liu, and Y. Guo,
    Revealing the fracture mechanism and electrical properties of the metal/α-Al₂O₃ interfaces: High-throughput-assisted first-principles calculations.
    Journal of Materials Science & Technology, 284, https://doi.org/10.1016/j.jmst.2026.05.075 
    Download (2026): pdf 

20. L. Wang, J. Feng, X. Wan, E Zhou, T. Wang, Y. Zhou, Z. Xia, Z. Huo, Y. Zhao, Y. Guo, J. Robertson, S. Liu, and Z. Zhang,
    Electronic, Dielectric, and Optical Properties of High‑κ Oxides and Their Interfaces with Silicon.
    J. Phys. Chem. C (2026) 130 (17): 6336–6345, https://doi.org/10.1021/acs.jpcc.6c00138 
    Download (2026): pdf