Publications of Igor Ying Zhang

Shen, T.; Zhu, Z.; Zhang, I. Y.; Scheffler, M.: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation 15 (9), pp. 4721 - 4734 (2019)

Zhang, I. Y.; Logsdail, A. J.; Ren, X.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: 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 Journal of Physics 21 (1), 013025 (2019)

Zhang, I. Y.; Zwaschka, G.; Wang, Z.; Wolf, M.; Campen, R. K.; Tong, Y.: Resolving the Chemical Identity of H₂SO₄ Derived Anions on Pt(111) Electrodes: They’re Sulfate. Physical Chemistry Chemical Physics 21 (35), pp. 19147 - 19152 (2019)

Tong, Y.; Zhang, I. Y.; Campen, R. K.: Experimentally quantifying anion polarizability at the air/water interface. Nature Communications 9, 1313 (2018)

Perdew, J. P.; Yang, W.; Burke, K.; Yang, Z.; Gross,, E. K. U.; Scheffler, M.; Scuseria, G. E.; Henderson, T. M.; Zhang, I. Y.; Ruzsinszky, A. et al.; Peng, H.; Sun, J.; Trushin, E.; Görling, A.: Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA 114 (11), pp. 2801 - 2806 (2017)

Atalla, V.; Zhang, I. Y.; Hofmann, O. T.; Ren, X.; Rinke, P.; Scheffler, M.: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 94 (3), 035140 (2016)

Zhang, I. Y.; Rinke, P.; Perdew, J. P.; Scheffler, M.: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters 117 (13), 133002 (2016)

Zhang, I. Y.; Rinke, P.; Scheffler, M.: Wave-function inspired density functional applied to the H₂/H₂⁺ challenge. New Journal of Physics 18 (7), 073026 (2016)

Ihrig, A.; Wieferink, J.; Zhang, I. Y.; Ropo, M.; Ren, X.; Rinke, P.; Scheffler, M.; Blum, V.: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17 (9), 093020 (2015)

Ruzsinszky, A.; Zhang, I. Y.; Scheffler, M.: Insight into organic reactions from the direct random phase approximation and its corrections. The Journal of Chemical Physics 143 (14), 144115 (2015)

Zhang, I. Y.; Ren, X.; Rinke, P.; Blum, V.; Scheffler, M.: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 15 (12), 123033 (2013)

Zhang, I. Y.: Basics and State of the Art of Quantum-Chemistry Methods for Molecules, Clusters, and Materials. Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany (2017)

Zhang, I. Y.: Periodic MP2 and Coupled Cluster Theory for Numeric Atom-Centered Orbitals. Electronic Structure Theory with Numeric Atom-Centered Basis Functions, FHI-aims Developers' and Users' Meeting, Munich, Germany (2016)

Zhang, I. Y.: Advanced Quantum-Chemistry Methods for Solids in the Numeric Atom-Centered Orbital Framework. The 1st USTC-FHI workshop on the Frontiers of Advanced Electronic Structure Methods, Hefei, China (2016)

Zhang, I. Y.: Reaching a Uniform Accuracy for Complex Systems. SINO-GERMAN Workshop on Biomolecular Simulations Across Scales, Shanghai, China (2016)

Zhang, I. Y.: Test Sets and Benchmark Techniques for Materials Science. Hands-on Workshop Density-Functional Theory and Beyond: First-Principles Simulations of Molecules and Materials, Berlin, Germany (2015)

Zhang, I. Y.: Explore Efficient Orbital-Dependent Density Functionals for a Broader Application. Workshop, Methods and Algorithms in Electronic-Structure Theory, Schloß Ringberg, Kreuth, Germany (2015)

Zhang, I. Y.: Test Set for Materials Science and Engineering. Psi-k 2015 Conference, San Sebastian, Spain (2015)

Zhang, I. Y.: Assessment of Density Functionals in FHI-aims: Searching for the Next-generation Density Functional with a Broader Application. DFT and Beyond with Numeric Atom-Centered Orbitals, FHI-aims Developers' and Users' Meeting , Berlin, Germany (2014)

Zhang, I. Y.: Toward Simple Orbital-Dependent Density Functionals for Molecular Dissociation. White Nights of Materials ScienceInternational Workshop, White Nights of Materials Science: From Physics and Chemistry to Data Analysis, and Back , St. Petersburg, Russia (2014)