Esmee Berger

Research

In her PhD research Esmée models the behavior of metallic nanoparticles in wet-chemical solution. She is also heavily involved the development of the dynasor package.

Education

• 2022: M.Sc. in Applied Physics; Chalmers University of Technology
  Runaway dynamics in reactor scale spherical tokamak disruptions

Publications

• Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink
  E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
  Journal of Materials Chemistry A Advanced Article (2025)
• NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements Permalink
  T. Liang, K. Xu, E. Lindgren, Z. Chen, R. Zhao, J. Liu, E. Berger, B. Tang, B. Zhang, Y. Wang, K. Song, P. Ying, N. Xu, H. Dong, S. Chen, P. Erhart, Z. Fan, T. Ala-Nissila, and J. Xu
  arXiv:2504.21286 (2025)
• Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink
  P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
  Journal of Chemical Physics 162, 064109 (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 ASAP (2025)
• Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink
  E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
  arXiv:2503.21957 (2025)

Theses

• A Tale of Scales: Dynamics of Complex Materials Permalink
  E. Berger, Licentiate Thesis (2025)