RESEARCH
Our materials research includes work both on methodological developments and in applications. A list of scientific topics of interest for members of the group is given below. This list is part of a research proposal presented in collaboration with the Theory and Simulation Group at CIN2/ICN2, and with other research groups.
METHODOLOGY
- Software development
- New Simulation Methods
- Metadynamics
- Direct calculation of free energies
- Computational design of materials
- Effective Hamiltonians (for atoms and electrons)
- New functionalities in
SIESTA
- Van der Waals interactions
- Electric fields
- Multigrid solvers
- Constrained DFT
- New eigenproblem solvers (linear and nearly-linear scaling)
- Electron-phonon coupling
- Analysis Tools
- Beyond standard DFT
- Time-dependent DFT (non-adiabatic processes; optical properties)
- GW approximation for quasiparticles.
- Non-equilibrium electronic transport (TranSIESTA)
- Strongly correlated systems
APPLICATIONS
- Functional and multifunctional materials
- Ferroelectrics and piezoelectrics
- Magnetoelectrics
- Thermoelectrics
- Materials for Nuclear Waste Immobilization
- New Superconductors.
- Low-dimensional metallic and magnetic systems
- Thermodynamic properties of materials
- Phase diagrams and phase stability of simple systems
- Quantum effects in the thermodynamical properties of water
- Properties of methane hydrates
- Anharmonic effects
- Thermodynamics of nanostructured oxides
- Nanoscale systems and surfaces
- MMX Polymers
- One-dimensional nanosystems: semiconducting nanowires and carbon nanotubes
- H and H2 in fullerenes and graphene
- Photochemistry in dye-sensitized nanoparticles
- Simulation of protein immobilization on surfaces via metallic clusters
- Catalysis via supported metallic particles for hydrogen production
- Inelastic effects in STM
- Electronic transport in molecular junctions
- Molecule-surface interactions
Last updated: 13-IV-2009
Ordering pattern in the tetrahedral (T) and octahedral (O) sheets of Al-rich phlogopite. Blue: Si atoms in the T layer. Red: Al atoms in the T layer. Yellow: Al atoms in the O layer. Note the clustering of the Al atoms and the correlation of Al placement in both types of layers. The results come from a Monte Carlo simulation of an effective model that takes into account the energetics of cation exchange among sites. From E. J. Palin, J. Lopez-Solano, A. García (2008). Results obtained within the EUROCORES project ORION (Ordering of Ions in Minerals).
Fermi surface of (PO2)4(WO3)2m (m=4). From E. Canadell and coworkers.
Induced charge density due to the interaction of C60 with the TPA/Au(111) system (darker and lighter colors represent electron depletion and electron excess, respectively). An excess of electron density is found near the double bonds of C60, while an electron depletion is localized on nearby H atoms. This points to a local electrostatic interaction between the molecules which dictates the orientation and lifting of C60 from the surface. From Franke et al, PRL 100, 036807 (2008) (adapted).