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

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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.

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Luskin, Mitchell March 12, 2014.

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Description

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.

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27 KB

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  • Report No.: Final Technical Report
  • Grant Number: FG02-05ER25706
  • Office of Scientific & Technical Information Report Number: 1122935
  • Archival Resource Key: ark:/67531/metadc869773

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • March 12, 2014

Added to The UNT Digital Library

  • Sept. 16, 2016, 12:32 a.m.

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  • Jan. 10, 2018, 3:20 p.m.

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Luskin, Mitchell. Multiscale Design of Advanced Materials based on Hybrid Ab Initio and Quasicontinuum Methods, text, March 12, 2014; Minnesota. (digital.library.unt.edu/ark:/67531/metadc869773/: accessed July 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.