Irén Simkó

Irén is a chemistry student from Budapest. She has just finished her masters at Eötvös Loránd University, and would like to continue her studies at the Hevesy György PhD School of Chemistry. Her field is theoretical chemistry and she wrote her thesis at the Laboratory of Molecular Structure and Dynamics. She was performing molecular spectroscopy computations there (simulating the rotational-vibrational motion of the molecules) to study some exotic quantum phenomena. These simulations took quite a long time, even on a supercomputer. This made the importance of clever code design and parallelization very clear, so she would like to improve these skills. She will stay with quantum chemistry of her PhD studies; she will compute reaction rate coefficients and investigate the behaviour of molecules in laser fields.

At the CINECA supercomputing center, Bologna

Irén applied for the PRACE Summer of HPC program because it is a good opportunity to discover a new field of science and to meet people from other countries who are also interested in high performance computing. In fact, this is her first professional stay abroad (there were only holidays before). She is having a good time in the training week at CINECA, Bologna. The lectures about parallel programming (MPI, OpenMP) are interesting. She thinks these skills will be useful in the future in every scientific and engineering profession. During the training week, participants practice the freshly learned things using the supercomputers at CINECA, which is a good way to gain a deeper understanding. The city of Bologna also offers an experience in cuisine; one can enjoy the variety of pastas made with sweet tomatoes and try the original pizzas.

Her project for the rest of the summer will be the electronic structure computation of nanotubes at the Computing Centre of the Slovak Academy of Sciences in Bratislava. This project really suits her, because of the quantum chemical background and she will be able to develop her programming skills and get familiar with parallel computing as well.

Science has an important place in Irén’s life (and daily routine), but after a day of coding she finds it really nice to return to the Bolyai College (a place for talented students of natural sciences and informatics). She likes to chat with her friends, play board games (Dominion usually) or watch a movie. Bolyai College is a very good place to live at, because of the scientific community and the supportive atmosphere made by the people. Irén also likes hiking in the mountains and spends as much time in the nature as possible. During her stay in Bratislava, she is planning to make a trip to the High Tatra Mountains with her boyfriend. She has been there a few times already, but found it amazing so she will go back again.

Hiking in the High Tatra Mountains two years ago
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Hello Everyone, my name is Irén and I am from Budapest. I have just completed my MSc in Chemistry at the Eötvös Loránd University, and now I am applying for the PhD School of Chemistry there. I have always been interested in mathematics and chemistry but I discovered programming only at the university (it was a love at first sight). This is why theoretical computational chemistry became my main topic of interest. This summer I will be staying in Bratislava where I will perform electronic structure computations of nanotubes and optimize the code. I have applied for the Summer of HPC program to study more about parallel programming, to peek into new fields of science and to meet new people.

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