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

doi:10.1088/0965-0393/7/4/310

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

20 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 language	English
Pages (from-to)	621-630
Number of pages	10
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	7
Issue number	4
DOIs	https://doi.org/10.1088/0965-0393/7/4/310
Publication status	Published - 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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AU - Maruyama, Yutaka

AU - Kawazoe, Yoshiyuki

AU - Ohtsuki, Tsutomu

PY - 1999/7/1

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N2 - 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.

AB - 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.

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

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