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Midwest Integrated Center for Computational Materials

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Midwest Integrated Center for Computational Materials (MICCoM)
MICCoM Logo
AbbreviationMICCoM
Formation2015
TypeResearch Center
HeadquartersArgonne National Laboratory
Director
Giulia Galli
Key people
Juan J. de Pablo, Francois Gygi, Marco Govoni, Jonathan Whitmer
Budget
$3 million/year
Websitewww.miccom-center.org

The Midwest Integrated Center for Computational Materials (MICCoM) is a research center headquartered at Argonne National Laboratory, supported by the United States Department of Energy.[1][2] MICCoM develops and disseminates interoperable open source software, data and validation procedures, towards the end of simulation and prediction of properties of functional materials for energy conversion processes.

Research[edit]

MICCoM develops software for quantum, classical, and particle-continuum simulations, building a computational infrastructure of codes, data, and validated procedures.[3][4] Controlled experimental synthesis along with materials characterization provide assessment of the software and development of validation procedures. Data infrastructure, curation, analysis tools are developed towards the end of complete data reproducibility.[5][6]

MICCoM divides its research efforts into three areas of interest: software, validation, and data.[7][8]

Software[edit]

Four major codes are maintained and developed in the center, with emphasis on interoperability:[9]

  • MICCoM supports development of the 'WEST (Without Empty STates) code for large-scale simulation of electronic structure within many-body perturbation theory and the GW approximation, providing electronic and optical spectroscopic characterization of complex materials.[10]
  • MICCoM supports development of the QBox code, an ab initio molecular dynamics code led by Francois Gygi at University of California, Davis.[11] Qbox allows the computation of thermodynamic and structural properties of materials, as well as vibrational spectra, ionic conductivity, and heat transport coefficients.
  • MICCoM supports development of SSAGES, (Software Suite for Advanced General Ensemble Simulations) and COPSS (Continuum--Particle Simulation Software).[12] SSAGES is a suite of advanced phase space sampling methods that can be used as a wrapper for quantum and classical MD and Monte Carlo (MC) engines. COPSS provides sophisticated techniques to couple continuum and particle-based simulations for neutral, charged, and polarizable particles interacting in a dielectric and hydrodynamic continuum.[13]

Validation[edit]

Validation research targets specific physical systems that the interoperable codes are deployed to study.[14] These fall into four major categories:

Data[edit]

MICCoM data efforts focus digital data infrastructure compliant with the requirements of long-term preservation, reproducibility, searching, and sharing of computational research. Data is curated on a per-publication basis in the form of jupyter notebooks through a MICCoM data curator and data host, known as Qresp ("Curation and Exploration of Reproducible Scientific Papers”).[18][19] Large simulation data are also made available.

References[edit]

  1. "DOE creates new Center for Computational Materials at Argonne". Argonne National Laboratory. Retrieved 16 January 2017.
  2. "U.S. Department of Energy Renews Midwest Integrated Center for Computational Materials". Newswise. Retrieved 17 July 2019.
  3. "US Department of Energy renews Midwest Integrated Center for Computational Materials". American Association for the Advancement of Science. Retrieved 18 July 2019.
  4. "MICCoM Software". University of Chicago; Argonne National Laboratory. Retrieved 2 November 2018.
  5. "DOE creates new Center for Computational Materials at Argonne". Argonne National Laboratory. Retrieved 16 January 2017.
  6. "DOE to Invest $32 Million With Midwest Integrated Center for Computational Materials". Inside Quantum Technology. Retrieved 18 July 2019.
  7. "US Department of Energy renews Midwest Integrated Center for Computational Materials". American Association for the Advancement of Science. Retrieved 18 July 2019.
  8. "MICCoM Mission". MICCoM. Retrieved 16 January 2017.
  9. "MICCoM Software". University of Chicago; Argonne National Laboratory. Retrieved 2 November 2018.
  10. "West Code". University of Chicago; Argonne National Laboratory. Retrieved 16 January 2017.
  11. "Gygi Research". University of California, Davis. Retrieved 23 January 2017.
  12. "SSAGES/COPPS Info Research". University of Chicago. Retrieved 23 January 2017.
  13. "MICCoM Software". MICCoM. Retrieved 23 January 2017.
  14. "MICCoM Validation". University of Chicago; Argonne National Laboratory. Retrieved 2 November 2018.
  15. "Designing nanocrystals for more efficient optoelectronics". Nanowerk News. Retrieved 28 January 2019.
  16. "Researchers make important discovery for 'smart' films and encapsulation". American Association for the Advancement of Science. Retrieved 28 January 2019.
  17. "Water gets weird at extreme pressures and temps". Futurity. Retrieved 28 January 2019.
  18. "New tool tackles reproducibility crisis in science". Phys.org. Retrieved 18 July 2019.
  19. "Qresp About". Qresp. Retrieved 2 November 2018.

External links[edit]


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