Celebrating Excellence in Research: Dr. Elena Gelžinytė joins Institute´s Theory Department as Alexander-von-Humboldt Research Fellow

February 01, 2024

The Theory Department of the Fritz-Haber-Institut welcomes Dr. Elena Gelžinytė as the latest addition to its team. With her expertise in Machine Learning, she will complement the institute’s research and thereby advance our understanding of materials with unique light-matter interaction.

Dr. Gelžinytė joined the University of Cambridge for a four-year Natural Sciences Degree, where she gained strong foundations in biological and physical sciences, paving the way for her specialization in chemistry from the third year onwards.

For her doctoral studies, Dr. Gelžinytė further deepened her knowledge in Natural Sciences, mathematics, but also software engineering by working with Prof. Gábor Csányi in the Department of Engineering at the University of Cambridge, where she obtained her Doctoral Degree with a thesis on “Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies”. As part of this project, Dr. Gelžinytė developed the Python-based atomistic simulation workflow management package "wfl", aimed at accelerating the construction and application of Machine Learning Interatomic Potentials (MLIPs) in a flexible and user-friendly fashion. Furthermore, the main focus of her PhD was creating transferable and highly accurate MLIPs, applicable to computing hydrogen abstraction reaction energies. Among the challenges was an accurate description of those radical compounds that remain after a hydrogen atom is removed from an organic molecule. While this proof-of-concept work was motivated by applications in drug metabolism modelling, it is also a step towards more widespread applicability of MLIPs to modelling full chemical reaction paths.

In addition to her scientific efforts, Dr. Gelžinytė has always been actively engaged in the community, being part of the Cambridge University Fencing Club and contributing to the organization of various events, such as the Psi-k workshop on MLIPs. 

In the next two years at the Institute, Dr. Gelžinytė will work in the group of Dr. Christian Carbogno and will closely collaborate with Prof. Johannes Margraf at the University of Bayreuth. Her focus will be on improving the computational tools needed to understand and predict properties of materials with unique light-matter interaction. In particular, the coupling of infrared light to directional crystal lattice vibrations (phonons) in some of the polar low-symmetry materials gives rise to a newly observed phenomenon, hyperbolic shear polaritons. Although not yet much explored, the properties of such crystals may allow for a much finer control over the way light propagates in matter, with potential applications in photonic devices. Within her Humboldt Fellowship, Dr. Gelžinytė will develop MLIP tools to provide the efficiency needed to study and screen for polaritonic materials on a much larger scale.

Dr. Gelžinytė says: “I am very excited to join the vibrant community at the FHI and I am eager to learn from and collaborate with my colleagues while contributing to the development of ML techniques for atomistic and electronic simulations.”

The Fritz- Haber-Institut and specially the Theory Department is honored to have her as part of its team and is looking forward to the contributions she will bring to the collaborative research environment in the next two years.

Alexander-von-Humboldt significance and figures

The Alexander-von-Humboldt Foundationis known for its commitment to promoting international scientific cooperation. Established in 1860, the foundation has been fundamental in promoting connections between researchers across the World and supporting academic exchange.

In 2023, the Foundation preserved an interdisciplinary network of over 30.000 Humboldtians across 140 countries in the World. Among those, 61 have been awarded a Nobel Prize.

Between 2018 and 2022, a total of 4,690 and 1,790 research stays were sponsored in Germany at universities and at non-university research institutions respectively. In the last Humboldt Rankings from 2023, Max Planck institutes head the list of non-university research institutions, with the Fritz Haber Institute in Berlin leading. The Fritz Haber Institute hosted a total of 68 researchers in the years from 2016 to 2022. This means that the FHI "hosts" the most Humboldt researchers in Berlin behind the major universities (FU, HU, TU).

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