Research Overview

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 developmentMarco Govoni (MG) & Giulia Galli (GG)François Gygi (FG)Jon Whitmer (JW) & Juan de Pablo (JdP)Juan de Pablo (JdP)
VerificationMGFGJWJdP
ValidationTHM
SNP
THM
SH2O
SNP
NEM

SNP
NEM

SNP
DATA