Tobias Hainer

Research

In his Master’s thesis Tobias studied phase transitions in mixed halide perovskites.

Publications

• Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels Permalink
  T. Hainer, E. Berger, E. Berger, O. Hildeberg, P. Erhart, and J. Wiktor
  arXiv:2512.15463 (2025)
• Revealing the Low Temperature Phase of FAPbI₃ using A Machine-Learned Potential Permalink
  S. Dutta, E. Fransson, T. Hainer, B. M. Gallant, D. J. Kubicki, P. Erhart, and J. Wiktor
  Journal of the American Chemical Society 147, 37019 (2025)
• GPUMD 4.0: A high-performance molecular dynamics package for versatile materials simulations with machine-learned potentials Permalink
  K. Xu, H. Bu, S. Pan, E. Lindgren, Y. Wu, Y. Wang, J. Liu, K. Song, B. Xu, Y. Li, T. Hainer, L. Svensson, J. Wiktor, R. Zhao, H. Huang, C. Qian, S. Zhang, Z. Zeng, B. Zhang, B. Tang, Y. Xiao, Z. Yan, J. Shi, Z. Liang, J. Wang, T. Liang, S. Cao, Y. Wang, P. Ying, N. Xu, C. Chen, Y. Zhang, Z. Chen, X. Wu, W. Jiang, E. Berger, Y. Li, S. Chen, A. J. Gabourie, H. Dong, S. Xiong, N. Wei, Y. Chen, J. Xu, F. Ding, Z. Sun, T. Ala-Nissila, A. Harju, J. Zheng, P. Guan, P. Erhart, J. Sun, W. Ouyang, Y. Su, and Z. Fan
  Materials Genome Engineering Advances 3, e70028 (2025)
• A Morphotropic Phase Boundary in MA_1-xFA_xPbI₃: Linking Structure, Dynamics, and Electronic Properties Permalink
  T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. Erhart
  Nature Communications 16, 8775 (2025)

Theses

• Dynamic Phase Transitions in Mixed Halide Perovskites Permalink
  T. Hainer, Master′s Thesis (2024)