Direct dynamics simulations

William L. Hase, Kihyung Song, Mark S. Gordon

Research output: Contribution to journalArticle

76 Scopus citations

Abstract

Direct dynamic simulations are discussed. These simulations focus on more accurate calculations for larger systems which results in more powerful software and hardware. It was concluded that these simulations can be enhanced by using linear scaling and semiempirical electronic structure methods.

Original languageEnglish
Pages (from-to)36-44
Number of pages9
JournalComputing in Science and Engineering
Volume5
Issue number4
DOIs
StatePublished - Jul 2003

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