Research Lines

 

The QuantumChemPhys joint laboratory develops, among others, the following research lines: 

 

I.- Molecular Dynamics and Elementary Reactivity

  • Gas / surface interactions.
  • Gas selectivity within geo-inspired clathrate hydrates.
  • Reactivity of molecular overlayers against adsorption.

II.- Electronic Structure and Quantum Transport

  • Algorithms of reduced complexity applied to organic semi-conductors.
  • Linear-scaling DFT for mesoscale electronic structure and spectroscopy calculations.
  • Simulation of non-linear optical switches: beyond the single molecule.
  • Understanding inelastic effects on transport properties of molecular junctions.

 

Keywords:

Methods: Density functional theory (DFT), time-dependent density functional theory (TDDFT), linear scaling DFT, excited electronic states, Hedin’s GW, classical and semi-classical dynamics, ab-initio molecular dynamics (AIMD).

Applications: Atom/molecule surface collisions, plasma-wall interactions, clathrate hydrates, solar cells, non-linear optical switches.