Publications

Journal articles

1. 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).
2. 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).
3. 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).
4. 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).
5. 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).
6. H. Jiang and M.-Y. Zhang, Density-Functional Theory Methods for Electronic Band Structure Properties of Materials, Sci. Sin.-Chim 50, 1344 (2020).
7. 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).
8. 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).
9. 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).
10. 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).
11. 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).
12. 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).
13. 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).

Presentations

1. 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.
2. 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.
3. 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).