Publications

Publications

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Publications

† for equal contribution; * for corresponding author.

Journal articles

  1. M.-Y. Zhang*, P. Lin, R. Shi, and X. Ren*, Low-Scaling GW Calculations of Quasi-Particle Energies for Extended Systems within the Numerical Atomic Orbital Framework, J. Chem. Theory Comput. 22, 5770 (2026). [arXiv]
  2. B. Jia, M.-Y. Zhang*, Z. Guan, H. Gong, and 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). [arXiv]
  3. Y. Cao, M.-Y. Zhang, P. Lin, M. Chen*, and X. Ren*, Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals, J. Chem. Theory Comput. 21, 8086 (2025). [arXiv]
  4. M.-Y. Zhang and H. Jiang*, Electronic Band Structure of Cuprous Delafossite CuMO2 (M=Al, Ga, In): A Challenging Case for Numerically Accurate GW Calculations, Phys. Rev. B 111, 125204 (2025).
  5. 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, and X. Gonze, Precision Benchmarks for Solids: G0W0 Calculations with Different Basis Sets, Comput. Mater. Sci. 250, 113655 (2025).
  6. R. Shi, M.-Y. Zhang, P. Lin, L. He, and X. Ren*, LibRPA: A Software Package for Low-Scaling First-Principles Calculations of Random Phase Approximation Electron Correlation Energy Based on Numerical Atomic Orbitals, Comput. Phys. Commun. 309, 109496 (2025).
  7. R. Shi, P. Lin, M.-Y. Zhang, L. He*, and X. Ren*, Subquadratic-Scaling Real-Space Random Phase Approximation Correlation Energy Calculations for Periodic Systems with Numerical Atomic Orbitals, Phys. Rev. B 109, 035103 (2024).
  8. M.-Y. Zhang and H. Jiang*, Accurate Prediction of Band Structure of FeS2: A Hard Quest of Advanced First-Principles Approaches, Front. Chem. 9, 747972 (2021).
  9. T. Shen, X.-W. Zhang*, M.-Y. Zhang, H. Jiang*, and X.-Z. Li*, Accurate GW0 Band Gaps and Their Phonon-Induced Renormalization in Solids, Chin. Phys. B 30, 117101 (2021).
  10. H. Jiang* and M.-Y. Zhang, Density-Functional Theory Methods for Electronic Band Structure Properties of Materials, Sci. Sin.-Chim 50, 1344 (2020).
  11. T. Shen, X.-W. Zhang*, H. Shang, M.-Y. Zhang, X. Wang, E.-G. Wang, H. Jiang*, and X.-Z. Li*, Influence of High-Energy Local Orbitals and Electron-Phonon Interactions on the Band Gaps and Optical Absorption Spectra of Hexagonal Boron Nitride, Phys. Rev. B 102, 045117 (2020).
  12. M. Zeng, J. Liu, L. Zhou, R. G. Mendes, Y. Dong, M.-Y. Zhang, Z.-H. Cui, Z. Cai, Z. Zhang, D. Zhu, T. Yang, X. Li, J. Wang, L. Zhao, G. Chen, H. Jiang, M. H. Rümmeli, H. Zhou*, and L. Fu*, Bandgap Tuning of Two-Dimensional Materials by Sphere Diameter Engineering, Nature Mater. 19, 528 (2020).
  13. M.-Y. Zhang†, Z.-H. Cui†, Y.-C. Wang, and H. Jiang*, Hybrid Functionals with System-Dependent Parameters: Conceptual Foundations and Methodological Developments, Wires Comput. Mol. Sci. 10, 1476 (2020).
  14. M.-Y. Zhang and H. Jiang*, Electronic Band Structure of Cuprous and Silver Halides: An All-Electron GW Study, Phys. Rev. B 100, 205123 (2019).
  15. M.-Y. Zhang, Z.-H. Cui, and H. Jiang*, Relative Stability of FeS2 Polymorphs with the Random Phase Approximation Approach, J. Mater. Chem. A 6, 6606 (2018).
  16. Z.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu, and H. Jiang*, Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors, J. Phys. Chem. Lett. 9, 2338 (2018).
  17. X. Li†, W. Liu†, M. Zhang†, Y. Zhong, Z. Weng, Y. Mi, Y. Zhou, M. Li, J. J. Cha, Z. Tang, H. Jiang, X. Li, and H. Wang, Strong Metal Phosphide Interactions in Core Shell Geometry for Enhanced Electrocatalysis, Nano Lett. 17, 2057 (2017).

Preprints

  1. Z. Guan, Y. Cao, M.-Y. Zhang, P. Lin, R. Zhou, and X. Ren*, Efficient Bethe-Salpeter Equation Calculations Based on Numerical Atomic Orbitals and Norm-Conserving Pseudopotentials: Dual-K-Mesh Strategy, arXiv:2607.05853 (2026).
  2. H. Gong, M.-Y. Zhang*, P. Lin, B. Jia, Z. Guan, L. He*, and X. Ren*, $G^0W^0$ Implementation Based on the Pseudopotential and Numerical-Atomic-Orbital Basis-Set Framework: Algorithms and Benchmarks, arXiv:2605.11512 (2026).
  3. J. W. Abbott et al., Roadmap on Advancements of the FHI-aims Software Package, arXiv:2505.00125 (2026).

Talks

  1. M.-Y. Zhang, P. Lin, R. Shi, and X. Ren, "Low-scaling all-electron GW for periodic systems in the numeric atom-centered orbital framework", FHI-aims Developers' and Users' Meeting 2026, Max Planck Institute for the Structure and Dynamics of Matter (MPSD), Hamburg, Germany, 2026-06-11. [slides]
  2. M.-Y. Zhang, M. Scheffler, and X. Ren, "Temperature-dependent electronic band structure with all-electron many-body GW method", International Workshop on First-principles and Artificial-Intelligence Methods for Materials, Juist, Germany, 2025-09-18.
  3. M.-Y. Zhang, "Recent advances in periodic GW method under numeric atom-centered orbital framework", Symposium on Materials Theory, Driven by Aphrodite, Ab Initio Computations, and Artificial Intelligence, Aliathon Resort, Paphos, Cyprus, 2024-11-05.
  4. M.-Y. Zhang, U. Herath, V. Blum, X. Ren, H. Jiang, and M. Scheffler, "All-electron periodic GW method with numeric atom-centered orbitals: Systematic benchmark and application to temperature-dependent band structure", the DPG spring meeting of the condensed matter section (SKM), TU Berlin, Berlin, Germany, 2024-03-22.
  5. M.-Y. Zhang, "Development of efficient GW method for large-scale atomistic systems", the IOP–HU early career researcher conference on condensed matter physics, IOPLY Yangtze River Delta Physics Research Center, Liyang, China, 2023-10-13.

Posters

  1. M.-Y. Zhang, F. Merz, U. Herath, M. Rampp, V. Blum, X. Ren, and M. Scheffler, "Electronic band structures at finite temperature with unified electron-electron and electron-vibration self-energies", the IOP-HU Early Career Researcher on Energising Materials 2024, CSMB at HU Berlin, Berlin, Germany, 2024-11-29.
  2. M.-Y. Zhang and H. Jiang, "Accurate band structure of iron disulfide FeS2: A hard quest of advanced first-principles approaches", the 32nd CCS Congress (in Chinese), Zhuhai, China, 2021-04-21 (Poster number: 23-P-011).
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