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Physical Sciences and Engineering

Computational Materials

Computational materials research focuses on the development and use of computational methods to understand and predict the behavior of solids, liquids and nanostructures from first principles.

Method developments include first principles molecular dynamics, ab initio calculations of electronic excited states, and in general, electronic and vibrational spectroscopies. The theoretical studies of the interaction of matter and light focus on predicting optimal systems for harvesting sunlight, realizing quantum information science (QIS) technologies, and solving problems related to water resources at ambient conditions and in severe environments. The group’s software activities are focused on the development of the WEST code (large-scale electronic structure within many-body perturbation theory) and participation in the application and development of the Qbox code (ab initio molecular dynamics), both of which are supported by the Midwest Integrated Center for Computational Materials (MICCoM). The center is led by the Materials Science division, with co-investigators drawn from the University of Chicago, University of Notre Dame and University of California, Davis.

MICCoM develops and disseminates interoperable open source software, as well as data and validation procedures, enabling the community to predict properties of functional materials. The distinctive features of the center are:

  • Development of interoperable codes (http://​mic​com​-cen​ter​.org/​s​o​f​tware) 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 also develops the open source software Qresp (curation and exploration of reproducible scientific papers) to facilitate the organization, annotation and exploration of data presented in scientific papers.

Computational Materials group members are part of four energy frontier research centers (EFRCs) funded by DOE:

  • Materials for Energy-Water Systems (AMEWS), headquartered at Argonne  and led by Seth Darling  
  • Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE), headquartered at the National Renewable Energy Laboratory
  • Quantum Materials for Energy Efficient Neuromorphic Computing (Q-MEEN-C) at University of California, Davis  
  • Center for Novel Pathways to Quantum Coherence in Materials (NPQC) at Lawrence Berkeley National Laboratory and Argonne