Person
Dr. Min-Ye Zhang
Member since 02/2023
Phone: +49 30 8413 4719
Room: T 1.05
Email: mzhang@fhi.mpg.de
RESEARCH TOPICS
will be announced
METHODS
will be announced
2024
Articles
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
2020
Articles
- 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
2019
Articles
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.8b01294I.-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/aaf751I.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
2018
Articles
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
2017
Articles
- 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.
2016
Articles
- 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 - 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 - 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
2015
Articles
- 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 - 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
2014
Articles
- G.-X. Zhang,
Understanding the role of van der Waals forces in solids from first principles. FU Berlin, 2014.
Reprint download: pdf
2013
Articles
- 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 - 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 - 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
2011
Articles
- 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 - 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
2010
Articles
- 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 - 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
2009
Articles
- 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 - 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
2008
Articles
- 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
2007
Articles
- 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
2006
Articles
- 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
1998
Articles
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.
https://doi.org/10.1142/9789812816245_0001
Reprint download: pdf
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