The Midwest Integrated Center for Computational Materials (MICCoM) develops and disseminates interoperable open source software, data and validation procedures, enabling the community to predict properties of functional materials. The distinctive features of the center are:
- Development of interoperable codes for simulation of materials at multiple length and time scales
- Focus on heterogeneous materials, inclusive of defects, interfaces and building blocks assembled out of equilibrium
- Focus on spectroscopic and transport properties
MICCoM has been renewed for 4 additional years
The renewal is part of the US Department of Energy's new $32 million investment to accelerate design of new materials through supercomputers.
Qresp
Open source software Qresp: “Curation and Exploration of Reproducible Scientific Papers” facilitates the organization, annotation and exploration of data in scientific papers. M. Govoni, et al, Sci. Data, 6:190002, (2019).
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Research Highlight
WEST
Software for many-body perturbation theory simulations
Qbox
Software for first principles molecular dynamics simulations
SSAGES
Software for reactive pathway identification and free energy measurements with classical molecular dynamics
COPSS
Software for classical molecular dynamics simulations over multiple timescales
Directorate
Members of the MICCoM directorate: Giulia Galli, Juan de Pablo, François Gygi, Marco Govoni, and Jonathan K. Whitmer
Scientific Advisory Board Meeting
The SAB met at Argonne National Laboratory, Sep. 20-21, 2018
Ma et al., JCTC (2019)
A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation: Gygi, Galli collaboration
Scalise et al., Nat. Nanotech. (2018)
Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids: Talapin, Galli collaboration. Research Highlight
Rathee et al., JACS (2018)
Role of Associative Charging in the Entropy–Energy Balance of Polyelectrolyte Complexes. Research Highlight
E. Sevgen et al., JCTC (2018)
Seamless coupling of a suite of codes for advanced sampling simulations (SSAGES), with a first-principles molecular dynamics engine (QBox): dePablo, Whitmer, Galli, Gygi collaboration.
M. Govoni and G. Galli, JCTC (2018)
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code