Juan Maria García Lastra

Juan Maria García Lastra

Associate Professor


Building: 309, 157

2800 Kgs. Lyngby


Phone: 45258213

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
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  • The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter

    ISSNs: 1932-7447

    Additional searchable ISSN (Electronic): 1089-5639

    American Chemical Society, United States

    BFI (2017): BFI-level 1, Scopus rating (2016): SJR 1.948 SNIP 1.181, ISI indexed (2013): ISI indexed yes

    Central database


  • Physical Review B (Condensed Matter and Materials Physics)

    ISSNs: 1098-0121, 2469-9950, 1098-0121

    Additional searchable ISSN (Electronic): 1550-235X, 2469-9969

    American Physical Society, United States

    BFI (2017): BFI-level 2, Scopus rating (2015): SJR 1.933 SNIP 0.94, ISI indexed (2013): ISI indexed yes

    Central database


  • Journal of Chemical Physics

    ISSNs: 0021-9606

    Additional searchable ISSN (Electronic): 1089-7690

    American Institute of Physics, United States

    BFI (2017): BFI-level 2, Scopus rating (2016): SJR 1.073 SNIP 0.755, ISI indexed (2013): ISI indexed yes

    Central database


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ID: 264058