Pablo García-Fernández personal webpage

Researcher and professor at Universidad de Cantabria (Spain)

News

- 2020/06/11: Renovation of the webpage is under way

New look and preparing interactive materials for next course.

- 2020/01/10: Professor at UC!

- 2019/07/22: 2nd School on Second-Principles Density Functional Theory methods and Scale-Up

Find out more about it here.

- 2019/05/08: Discovery of polar skyrmions

Research activity

Computer advances in the last decades have allowed finding numerical solutions to the Schrödinger equation and the determination of the properties of solids and molecules without going to the laboratory. In particular, first-principles simulations use very limited information from experiments (the charge and mass of electrons and nuclei, the Planck constant) to predict the electronic structure of any material.

My research interests involve using these techniques to study the geometry and optical, electric, magnetic and transport properties of molecules and solids. I am intrigued by symmetry-breaking and the change of electronic properties with the geometry of the system through phenomena like the Jahn-Teller effect or electron-lattice or electron-phonon interactions. Many of the materials under explored in the group involve transition metal complexes in some form: impurities in ionic solids, molecular magnets or transition metal perovskites. Lately we have carried out much work on the polar vortexes found in PbTiO3/SrTiO3 superlattices.

Much of our current effort is put into developing new first principles-based methods that we call second-principles Density Functional Theory (SPDFT). These techniques allow us to carry out simulations on very large systems containing tens of thousands of atoms yielding both the electronic structure and structural properties. Their use is still non-trivial and we are developing code both to improve their functionality and to allow the semi-automatic creation of models that will help us gain further understanding on the origin of the fascinating properties of many molecules and solids.

Teaching activity

Quantum chemistry is a fantastic meeting point between the worlds of physicists and chemists and a great place to start if you want to become a scientist in the area. The European master in Theoretical Chemistry and Computational Modelling is a high-quality, Eramus-Mundus awarded program that can teach you much about the quantum world and the computational methods that we use to explore it. If you are interested and live in Cantabria (or plan to do it), do not hesitate and contact me to obtain more information.