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Erschienen in:
1998 | OriginalPaper | Buchkapitel
An All-electron First-principles Molecular Dynamics Method and a Possibility of its Application to Atomistically Distorted Systems
verfasst von : Kaoru Ohno, Yutaka Maruyama, Hiroshi Kamiyama, Eizo Bei, Keiichiro Shiga, Zhi-Qiang Li, Keivan Esfarjani, Yoshiyuki Kawazoe
Erschienen in: Mesoscopic Dynamics of Fracture
Verlag: Springer Berlin Heidelberg
Enthalten in: Professional Book Archive
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First-principles molecular dynamics (MD) have attracted much current interest as an important and powerful technique to investigate short time behavior of atomic motions in relatively small size systems. Among several first-principles MD techniques, a mixed basis approach, which we have developed in recent years, is applicable to clusters, bulk and surfaces, with all electrons taken fully into account. Here, we present simulations of an atomic collision with C60, and diffusion in an iron crystal.