publication . Article . 2011

high performance computing for materials design to advance energy science

Mark T. Lusk; Ann E. Mattsson;
Open Access
  • Published: 22 Mar 2011 Journal: MRS Bulletin, volume 36, pages 169-174 (issn: 0883-7694, eissn: 1938-1425, Copyright policy)
  • Publisher: Cambridge University Press (CUP)
Abstract
The development of new materials typically requires an iterative sequence of synthesis and characterization, but high-performance computing (HPC) adds another dimension to the process: materials can be synthesized and/or characterized virtually as well, and it is often an overlapping quilt of data from these four aspects of design that is used to develop a new material. This is made possible, in large measure, by the algorithms and hardware collectively referred to as HPC. Prominent within this developing approach to materials design is the increasingly important role that quantum mechanical analysis techniques have come to play. These techniques are reviewed wi...
Subjects
free text keywords: Physical and Theoretical Chemistry, General Materials Science, Condensed Matter Physics, Supercomputer, New materials, Photovoltaic energy conversion, Materials science, Nanotechnology, Science research
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