Ab initio molecular dynamics in an all-electron mixed-basis approach: Application to atomic insertions to C60

Keiichiro Shiga, Kaoru Ohno, Yutaka Maruyama, Yoshiyuki Kawazoe, Tsutomu Ohtsuki

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

Among many ab initio methods, the all-electron mixed-basis approach using numerical atomic orbitals confined inside non-overlapping spheres as well as plane waves has an advantage in the application to molecular-dynamics simulations of systems composed of second-row and transition-metal elements. As an example, we apply this new approach to atomic insertions through a six-membered ring of C60. We show that a krypton atom can be more easily inserted into a C60 cage than a potassium or copper atom.

Original languageEnglish
Pages (from-to)621-630
Number of pages10
JournalModelling and Simulation in Materials Science and Engineering
Volume7
Issue number4
DOIs
Publication statusPublished - 1999 Jul 1

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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