Publications of Luca M. Ghiringhelli

Journal Article

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. Physical Review Materials 4 (3), 034204 (2020).

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Journal Article

F. Belviso, V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata: Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939–14980 (2019).

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Journal Article

C.A. Sutton, L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X.-Y. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).

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Journal Article

Y. Zhou, M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).

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Journal Article

R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).

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Journal Article

C.J. Bartel, C.A. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli and M. Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019).

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Journal Article

D. Guedes-Sobrinho, W. Wang, I.P. Hamilton, J.L.F. Da Silva and L.M. Ghiringhelli: (Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature. The Journal of Physical Chemistry Letters 10, 685–692 (2019).

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Journal Article

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 Journal of Physics 21 (1), 013025 (2019).

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Journal Article

B. Goldsmith, J. Florian, J.-X. Liu, P. Grüne, J.T. Lyon, D.M. Rayner, A. Fielicke, M. Scheffler and L.M. Ghiringhelli: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1), 016002 (2019).

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Journal Article

R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler and L.M. Ghiringhelli: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08), 083802 (2018).

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Journal Article

S. Saini, D. Sarker, P. Basera, S.V. Levchenko, L.M. Ghiringhelli and S. Bhattacharya: Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures. The Journal of Physical Chemistry C 122 (29), 16788–16794 (2018).

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Journal Article

A. Ziletti, D. Kumar, M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018).

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Journal Article

F. Curtis, X. Li, T. Rose, Á. Vázquez-Mayagoitia, S. Bhattacharya, L.M. Ghiringhelli and N. Marom: GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation 14 (4), 2246–2264 (2018).

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Journal Article

S. Bhattacharya, D. Berger, K. Reuter, L.M. Ghiringhelli and S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).

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Journal Article

L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).

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Journal Article

C. Yu, W. Harbich, L. Sementa, L.M. Ghiringhelli, E. Aprá, M. Stener, A. Fortunelli and H. Brune: Erratum: “Intense fluorescence of Au₂₀” [J. Chem. Phys147, 074301 (2017)]. The Journal of Chemical Physics 147 (9), 099901 (2017).

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Journal Article

C. Yu, W. Harbich, L. Sementa, L.M. Ghiringhelli, E. Apra, M. Stener, A. Fortunelli and H. Brune: Intense fluorescence of Au₂₀. The Journal of Chemical Physics 147 (7), 074301 (2017).

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Full

Journal Article

A. Seshaditya, L.M. Ghiringhelli and L. Delle Site: Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional. Computation 5 (2), 30 (2017).

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Journal Article

L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).

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