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    An All-electron First-principles Molecular Dynamics Method and a Possibility of its Application to Atomistically Distorted Systems

    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...

    Kaoru Ohno, Yutaka Maruyama, Hiroshi Kamiyama, Eizo Bei… in Mesoscopic Dynamics of Fracture (1998)