From Chemistry to High Performance Computing

From Chemistry to High Performance Computing

Hello to everyone! My name is María Menéndez Herrero. This is my first post and in it I’m going to make a brief introduction about who I am and what paths have brought me to this project that I’m going to do thanks to the Summer of HPC with PRACE.

Introducing Myself

To begin with, I am 24 years old and I grew up in a small city in Northern Spain called Oviedo, capital of the Principality of Asturias. After a very enriching experience in high school, I decided to pursue a degree in Chemistry where I fell in love with Theoretical and Computational Chemistry. After finishing in 2019, I have studied an International Master in Theoretical Chemistry and Computational Modeling which I have combined with my PhD thesis in a program of the same name.

Llanes, Principado de Asturias. España (2021)

In the Theoretical and Computational Chemistry Group (QTCOVI) of the University of Oviedo, where I am currently working, they are in charge of performing an analysis of chemical descriptors in real space with the aim of relating the concepts that are usually handled in chemistry with the complexity of the results provided by theoretical chemistry. For this reason, during the last year my main job has been to work with the stochastic methods of quantum chemistry called Quantum Monte Carlo in order to analyze the maxima of the square of the wave function, which, according to the Copenhagen Interpretation of Quantum Mechanics, it is interpreted as a probability density and, therefore, it gives us information about the most probable arrangement of electrons in real space.

Cubic atom corresponding to the Neon formed by two interpenetrating tetrahedra of opposite spin electrons. The centre corresponds to the nucleus and the red and blue dots represent the alpha and beta spin electrons in the L shell respectively. This result is obtained by analysing the maxima of the square of the wave function and is in agreement with the cubical atom proposed by Lewis in 1916.

How have I got here?

As I have described above, my current work is mainly focused on Theoretical and Computational Chemistry, which is why at this point in my presentation you may ask yourself, why have you decided to participate in an HPC-related project? Well, as I imagine that all participants in these projects know HPC has a great applicability in many branches of science, for this reason, throughout my learning process, mainly in the Master, I have been introduced to this subject, and as far as I am concerned it has generated a great interest and a great applicability in the field I am working. A professor from the University of Oviedo suggested that participation in one of the proposed projects could be interesting and I saw it as an opportunity to continue my training in this area.

This is where the PRACE Summer of HPC has given me a great opportunity to continue my training in this field by participating in one of its projects. While it is true that I feel really sad that I will not be able to experience the full experience of travelling and meeting interesting people involved in this field because of the Global Pandemic caused by COVID-19, I do feel really motivated to start learning!

Hopes and expectations for the Summer of HPC

The project I have chosen to enjoy this experience is ‘2109. Benchmarking HEP workloads on HPC facilities’. In this project the aim is to try to standardize different workloads with a container-based benchmarking suite that has recently started to be tested on heterogeneous HPC systems.

What I expect from this project is to be able to contribute with my knowledge to the results already achieved by the entities with which we are going to collaborate, both CERN and SURF, and mainly to learn from what both my colleagues and the Mentors of the Project can contribute to me. Furthermore, it will clearly be an honor for me to work with such a renowned organization in the world of science as CERN.

And with this I would like to say goodbye, so last but not least, I hope that despite the sanitary conditions that we have had to live these days due to the restrictions implemented by the COVID-19, all participants of the PRACE Summer of HPC can enjoy to the fullest this enriching experience both intellectually and culturally that gives us the opportunity to learn as a team and, also, that it can inspire others who are considering participating in a project in the coming years.

See you soon on this Blog!


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