FHI
The NOMAD Laboratory

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

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.
    J. Chem. Phys. 161, 024112 (2024), https://doi.org/10.1063/5.0208103 
    Download (2024): pdf

  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.
    accepted May 17, 2024 in Modelling Simul. Mater. Sci. Eng; https://doi.org/10.1088/1361-651X/ad4d0d
    Preprint Download (2024): pdf

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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