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Title: Multiscale Design of Advanced Materials based on Hybrid Ab Initio and Quasicontinuum Methods

This project united researchers from mathematics, chemistry, computer science, and engineering for the development of new multiscale methods for the design of materials. Our approach was highly interdisciplinary, but it had two unifying themes: first, we utilized modern mathematical ideas about change-of-scale and state-of-the-art numerical analysis to develop computational methods and codes to solve real multiscale problems of DOE interest; and, second, we took very seriously the need for quantum mechanics-based atomistic forces, and based our methods on fast solvers of chemically accurate methods.
  1. University of Minnesota
Publication Date:
OSTI Identifier:
Report Number(s):
Final Technical Report
DOE Contract Number:
Resource Type:
Technical Report
Research Org:
University of Minnesota, Twin Cities
Sponsoring Org:
USDOE; USDOE SC Office of Advanced Scientific Computing Research (SC-21)
Contributing Orgs:
University of Minnesota
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING multiscale, advanced materials