Juan Maria García Lastra

Atomic Scale Materials Modelling

  • Anker Engelunds Vej, 301, 119

    2800 Kgs. Lyngby


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Personal 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

Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 7 - Affordable and Clean Energy


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