New advances in chemistry and materials science with CPMD and parallel computing

نویسندگان

  • Wanda Andreoni
  • Alessandro Curioni
چکیده

A short overview is presented of the density functional theory and molecular dynamics (DFT±MD) method and of a code (CPMD) based on a plane wave scheme. Its power is shown through the survey of speci®c applications to diverse frontier areas of chemistry and materials science that make use of parallel computing. Ó 2000 Elsevier Science B.V. All rights reserved.

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عنوان ژورنال:
  • Parallel Computing

دوره 26  شماره 

صفحات  -

تاریخ انتشار 2000