FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Person

Dr. Yi Yao

Yao

Member since 08/2022
Email: yao@fhi-berlin.mpg.de

RESEARCH TOPICS

Development of AI methods and workflows for exascale computers

METHODS

Working on symbolic regression method within the SISSO++ code. To leverage the diverse exascale computer architectures, planing to write the performance-critical part of the code in performance portable programming model Kokkos. 

2024

Articles

  1. S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum,
    Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
    submitted March 15, 2024; https://arxiv.org/abs/2403.10343v1
    Preprint Download (2024): arXiv

  2. S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao,
    Roadmap on Data-Centric Materials Science.
    submitted to Modelling Simul. Mater. Sci. Eng., January 15, 2024; https://doi.org/10.48550/arXiv.2402.10932
    Preprint Download (2024): arXiv

2023

Articles

  1. H. Lu, G. Koknat, Y. Yao, J. Hao, X. Qin, C. Xiao, R. Song, F. Merz, M. Rampp, S. Kokott, C. Carbogno, T. Li, G. Teeter, M. Scheffler, J. J. Berry, D. B. Mitzi, J. L. Blackburn, V. Blum, and M. C. Beard,
    Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn.
    PRX Energy 2, 023010 (2023); http://dx.doi.org/10.1103/PRXEnergy.2.023010  
    Download: pdf

2021

Articles

  1. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
    All-electron periodic G(0)W(0) implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
    Phys. Rev. Materials 5, 013807 ( 2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
    Download: pdf

2020

Articles

  1. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
    All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: algorithm and benchmarks. Phys. Rev. Materials 5, 013807 (2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
    Reprint download: pdf

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