July 1, 2019 — The U.S. Department of Energy (DOE) has announced that, over the next four years, it will invest $32 million to accelerate the design of new materials through use of high-performance computing. Seven projects separately led by three national laboratories and four universities will be developing open-source software for design of new materials based on DOE’s current leadership class and future exascale computing facilities.

The DOE awarded the Midwest Integrated Center for Computational Materials (MICCoM) one of the seven funded projects. The funding level is $2.5 million per year for the next four years.  Founded in 2015, the center is led by the Materials Science division at DOE’s Argonne National Laboratory, with co-investigators drawn from the University of Chicago, University of Notre Dame, and University of California, Davis.

The MICCoM mission is to develop and disseminate interoperable computational tools — open-source software, data, simulation methods and validation procedures — that enable the scientific community to simulate and predict the properties of functional materials for energy conversion, with a focus on solar and thermal energy, and solid-state materials for quantum information sciences.

“Thanks to the strenuous efforts of our team, we have many research accomplishments to boast about regarding our first four years,” reported Giulia Galli, MICCoM Director, senior scientist at Argonne and Liew Family Professor at the Pritzker School of Molecular Engineering, University of Chicago (UChicago). ​“Key to success has been the interoperable computer codes we developed for simulating heterogeneous materials at the atomic and molecular scales.”

“These open-source codes have permitted the prediction and interpretation of a wide range of properties in functional materials,” said Juan de Pablo, Deputy Director of MICCoM, Argonne senior scientist and Liew Family Professor at the UChicago Pritzker School of Molecular Engineering. These insights include the chemical reactivity at the critical interface between water and electrodes in photoelectrochemical cells, a set of design principles for attaining desired properties in semiconducting nanomaterials for emerging photoelectronic and thermoelectric technologies, and new strategies to control and manipulate the opto-mechanical response of materials for liquid crystalline displays.

MICCoM has not only developed codes to simulate materials and molecules but also attacked the problem of digital data infrastructure. The center created the open-source software called ​“Qresp,” which allows scientists to share data of any publication for the purposes of reproducibility and validation.

“The reproducibility of results presented in papers published by scientific journals is critical for the advancement of science,” said Marco Govoni, assistant scientist in the Argonne Materials Science division and Center for Molecular Engineering.

“Argonne is fortunate to have the capabilities of MICCoM readily available,” added Amanda Petford-Long, interim director of Argonne’s Materials Science division. ​“As one current example, it will be providing expertise and codes to the newly formed Advanced Materials for Energy-Water Systems Center.” The mission of this DOE Energy Frontier Research Center at Argonne, led by Seth Darling, is to conduct research on water-solid interfaces that will help ensure the availability of clean water.

In the next four years, MICCoM plans to develop and apply advanced computational techniques for materials characterization and integrate them with experiments. This powerful combination will allow the scientific community not only to predict but also to design complex functional materials for energy and quantum information science. The latter is an emerging area with tremendous potential impact in designing quantum bits, quantum sensors and materials for quantum communications.

“MICCoM is a powerful project in computational materials science, which will keep Argonne, UChicago and our partners at the forefront of this field under Giulia Galli’s leadership,” said Matthew Tirrell, dean of the UChicago Pritzker School of Molecular Engineering and Argonne senior scientist.

About Argonne National Laboratory