The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max-Planck-Gesellschaft


Dr. Min-Ye Zhang


Member since 02/2023
Phone: +49 30 8413 4719
Room: T 1.05
Email: mzhang@fhi.mpg.de


will be announced


will be announced



  1. S. Bi, C. Carbogno, I. Y. Zhang, M. Scheffler,
    Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
    J. Chem. Phys. 160, 034106 (2024), https://doi.org/10.1063/5.0178075
    Download: pdf



  1. G. Cao, R. Ouyang, L.M. Ghiringhelli, M. Scheffler, H. Liu, C. Carbogno, and Z. Zhang,
    Artificial Intelligence for High-Throughput Discovery of Topological Insulators: The Example of Alloyed Tetradymites. Phys. Rev. Mater. 4, 034204 (2020); https://doi.org/10.1103/PhysRevMaterials.4.034204
    Reprint download: pdf, Arxiv



  1. T. Shen, Z. Zhu, I.Y. Zhang, and M .Scheffler,
    Massive-parallel implementation of the resolution-of-identity coupled-cluster approaches in the numeric atom-centered orbital framework for molecular systems. J. Chem. Theory Comput.15, 4721 (2019); https://doi.org/10.1021/acs.jctc.8b01294

  2. I.-Y. Zhang, A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
    Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New J. Phys. 21, 013025 (2019);  https://doi.org/10.1088/1367-2630/aaf751

  3. I.Y. Zhang, G. Zwaschka, Z. Wang, M. Wolf, R.K. Campen and Y. Tong,
    Resolving the Chemical Identity of H2SO4 Derived Anions on Pt(111) Electrodes: They’re Sulfate. Physical Chemistry Chemical Physics 21 (35), 19147 (2019); https://doi.org/10.1039/C9CP03397A



  1. G.-X. Zhang, A. Reilly, A. Tkatchenko, and M. Scheffler,
    Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New J. Phys. 20, 063020 (2018); https://doi.org/10.1088/1367-2630/aac7f0



  1. J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Görling,
    Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory. PNAS 114, 11 (2017).
    Reprint download: pdf DOI: 10.1073/pnas.1621352114.



  1. V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke, and M. Scheffler,
    Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Phys. Rev. B 94, 035140 (2016).
    Reprint download: pdf
  2. I.Y. Zhang, P. Rinke, J.P. Perdew, and M. Scheffler,
    Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Phys. Rev. Lett. 117, 133002 (2016).
    Reprint download: pdf
  3. I.Y. Zhang, P. Rinke, and M. Scheffler,
    Wave-function inspired density functional applied to the H2/H2+ challenge. New J. Phys. 18, 073026 (2016).
    Reprint download: pdf



  1. A.C. Ihrig, J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffer, and V. Blum,
    Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New J. Phys. 17, 093020 (2015).
    Reprint download: pdf, Supplementary material: pdf
  2. A. Ruzsinszky, I.Y. Zhang, and M. Scheffler,
    Insight into organic reactions from the direct random phase approximation and its corrections. J. Chem. Phys. 143, 144115 (2015).
    Reprint download: pdf



  1. G.-X. Zhang,
    Understanding the role of van der Waals forces in solids from first principles. FU Berlin, 2014.
    Reprint download: pdf



  1. W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko,
    Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053043 (2013).
    Reprint download: pdf
  2. B. Schatschneider, J.-J. Liang, A.M. Reilly, N. Marom, G.-X. Zhang, and A. Tkatchenko,
    Electrodynamic Response and Stability of Molecular Crystals. Phys. Rev. B 87, 060104(R) (2013).
    Reprint download: pdf
  3. I.Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler,
    Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New J. Phys. 15, 123033 (2013).
    Reprint download: pdf



  1. M. Yoon, H.H. Weitering, and Z. Zhang,
    First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films. Phys. Rev. B 83, 045413 (2011).
    Reprint download: pdf
  2. G.X. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler,
    Van der Waals interactions in ionic and semiconductor solids. Phys. Rev. Lett. 107, 245501 (2011).
    Reprint download: pdf, supplementary material: pdf



  1. F. Li, F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang, and K. Reuter,
    "Oxygen adsorption on stepped Pd(100) surfaces". Surf. Sci. 604,1813-1819 (2010).
    Reprint download: pdf
  2. X.-R. Shi, R.Q. Zhang, C. Minot, K. Hermann, M.A. Van Hove, W. Wang, and N. Lin,
    "Complex molecules on a flat metal surface: Large distortions induced by chemisorption can make physisorption energetically more favorable". J. Phys. Chem. Lett. 1,2974-2979 (2010).
    Reprint download: pdf



  1. S. Lizzit, Y. Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel, and K. Reuter,
    "O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule" (9 pages). J. Phys.: Condens. Matter 21, 134009 (2009).
    Reprint download: pdf
  2. M. Yoon, M., S. Yang, and Z. Zhang,
    "Interaction between hydrogen molecules and metallofullerenes" (5 pages). J. Chem. Phys. 131, 064707 (2009).
    Reprint download: pdf



  1. Y. Zhang and K. Reuter,
    "First-principles statistical mechanics approach to step decoration at surfaces". Chem. Phys. Lett. 465, 303-306 (2008).
    Reprint download: pdf



  1. Y. Zhang, V. Blum, and K. Reuter,
    "Accuracy of first-principles lateral interactions: Oxygen at Pd(100)" 14 pages. Phys. Rev. B 75, 235406 (2007).
    Reprint download: pdf



  1. Y. Zhang, J. Rogal, and K. Reuter,
    "Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps " (9 pages). Phys. Rev. B 74, 125414 (2006).
    Reprint download: pdf



  1. C. Ratsch, P. Ruggerone, and M. Scheffler,
    "Study of strain and temperature dependence of metal epitaxy". In: Morphological Organization in Epitaxial Growth and Removal, Vol. 14, (Eds.) Z. Zhang, M.G. Lagally. World Scientific, Singapore 1998, 3-29.
    Reprint download: pdf

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