MICCoM’s main goal is the coupling of electronic-structure methods to dynamical descriptions of matter, thereby providing the means to capture all the relevant length and time scales of importance to a material’s performance.
To accelerate the discovery of innovative functional materials, it is not sufficient to compute the properties of the end product; it is critical to simulate and validate the assembly processes that take place during synthesis and fabrication. In addition, to design materials relevant to energy technologies, it is essential that the basic mass, charge, and energy transport phenomena involved in energy storage and conversion processes be understood and predicted in heterogeneous materials, inclusive of defects and interfaces.
Tasks, objectives and personnel of MICCoM are organized into four teams – WEST, Qbox, SSAGES & COPPS – with team leaders assigned to each software development effort and corresponding verification tasks. The center focuses on four main validation areas: Semiconducting Nanoparticles (SNP), Thermoelectric Materials (THM), Nematic Crystals (NEM), and Solid/Water Interfaces (SH2O).
|WEST ↔||Qbox ↔||SSAGES ↔||COPSS|
|Software development||Marco Govoni (MG) & Giulia Galli (GG)||François Gygi (FG)||Jon Whitmer (JW) & Juan de Pablo (JdP)||Juan de Pablo (JdP)|
|Validation||THM SNP||THM SH2O SNP||NEM SNP||NEM SNP||DATA|