Validation


Four major areas chosen:

  • Semiconducting Nanoparticles (SNP)

  • Thermoelectric Materials (THM)

  • Nematic Crystals (NEM)

  • Solid/Water Interfaces (SH2O)



MICCoM validation activities target two classes of systems:

  1. 1. Systems for which well established data are available in the literature, with the following goals:

  2. (a) validate exchange-correlation functionals, excited states and transport calculations carried out at the quantum level (Qbox and WEST) for bulk systems for which results are well established;

  3. (b) validate assembly procedures (SSAGES and COPSS) e.g. reaction and interconversion pathways in colloid and nanoparticle clusters.
  1. 2. Complex heterogeneous systems e.g. ensemble of nanoparticles, multiphase compounds and solid-liquid interfaces. In these systems the validation strategy includes the following steps:

  2. (a) validate first principles theoretical frameworks for systems with known atomic structure (e.g. well-defined crystals) using the Qbox and WEST codes,

  3. (b) test structural configurations derived from simulations at the best level of electronic structure theory determined in (a) and generated using methods of the SSAGES and COPSS suites,

  4. (c) validate the Qbox and WEST calculations of transport and dynamical properties of atomically controlled, heterogeneous systems through appropriate measurements.