Juan Maria García Lastra
Professor, Head of Section
Department of Energy Conversion and Storage
Agnes Nielsens Vej
Building 301 Room 214
2800 Kgs. Lyngby
Danmark
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 solidsDeveloping 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 batteriesMetal-air batteriesOrganic photovoltaic systemsMetal-organic interfacesHeterogeneous catalysisMBPT studies (GW and BSE) in molecules and solidsElectronic and Thermal transport in carbon nanotubesGraphene