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Profile
My scientific career has focused on theoretical studies of the
properties of solids and molecules (structural, electronic, optical
and charge transfer properties) through ab initio methodologies.
These methodologies include Hartree-Fock (HF), Density Functional
Theory (DFT), Many-Body Perturbation Theory (MBPT) and
Non-Equilibrium Green’s Functions formalisms (NEGF).
My Ph.D. at the University of Cantabria was devoted to basic
science problems and new developments in DFT. The three main lines
of investigation during that time include:
- Optical properties and excited states of insulators doped with
transition metal ions.
- Jahn-Teller effect in molecules and solids
- Developing of new kinetic functionals for orbital-free DFT
During my postdoctoral stages I studied a wide range of systems
for various technological applications. Most recently, I have
focused on energy applications, such as photovoltaic materials and
lithium batteries. Here is a complete list of my current research
lines:
- Lithium-ion batteries
- Metal-air batteries
- Organic photovoltaic systems
- Metal-organic interfaces
- Heterogeneous catalysis
- MBPT studies (GW and BSE) in molecules and solids
- Electronic and Thermal transport in carbon nanotubes
- Graphene
See profile and cv in DTU Orbit...