High-precision calculations of electronic structures

Ab initio (first-principles) calculations involve simulating the atoms and electrons that make up a material and solving the equations of quantum mechanics to predict all its physical properties. These calculations are based on density functional theory (DFT), which allows us to calculate the energy of a system in its ground state as well as the wave function of the electrons. We use DFT to predict the structural parameters of a molecule or material, as well as the energy associated with a chemical reaction or the formation of a material.

Other, more advanced techniques allow for a better description of electron energy levels or a material’s response to an external perturbation. For example, the GW method can predict the energy required to add or remove an electron from a system, and the BSE method can calculate the optical properties of materials.

Energy-efficient materials for a sustainable future

The production and storage of renewable energy is one of the greatest challenges to overcome in addressing the climate crisis. Hydrogen is a particularly suitable energy carrier for green energy. The electrolysis process converts electrical power into chemical energy by separating water molecules into oxygen and hydrogen gas. The hydrogen is then converted into electricity in a fuel cell, and can thus power an electric car.

My research team develops innovative materials to support hydrogen technologies. This includes molecular or solid catalysts for hydrogen production and energy conversion, metal hydrides for hydrogen storage, and electrode materials for electricity storage in batteries or supercapacitors.

Electron-phonon coupling

Phonons describe the vibrational modes of atoms in a solid and are, in a sense, sound particles or quanta of vibration. When electrons move through a solid, they collide with phonons, and this process is at the heart of many phenomena, such as electrical resistivity, superconductivity, and the change in optical properties with temperature. We study these phenomena by ab initio calculation using perturbative density functional theory (PDFT).