Title of the project: Computational Workflows for Structural and Electronic Properties of Materials
Supervisors and Host Institution: Dr. Alberto García from Institute of Materials Science of Barcelona (ICMAB-CSIC) and Prof. Pablo Ordejón from Catalan Institute of Nanoscience and Nanotechnology (ICN2).
My project is mainly focused on on the heat transport simulation within ab-initio computational frameworks, the topic that is now on the front line of computational studies of functional materials. By implementing both the method extension for SIESTA Density Functional Theory scientific code and a High Performance Computations management system, I aim to create powerful and reliable software tools for research in Materials Science.
I graduated in 2014 from Moscow Institute of Steel and Alloys with Specialist's degree (Master equivalent) in Materials Science. My thesis was devoted to phase-transition-driven microelectromechanics in shape memory alloys. Originally an experimentalist, during my further work I met the problems that required understanding of the underlying theoretical description of the properties of materials. At that point I started to get involved with the methods of Computational Physics, and decided I want to do my PhD in this field of research. In part this decision was caused by my love towards programming. I'm keen on writing software. Joining a group that's involved with active
development of complex research program packages seemed a worthy challenge and experience for my future career. MSCA DOC-FAM gave me such an opportunity. This is how I appeared in Barcelona.