論文

査読有り
2014年3月

Improved tetrahedron method for the Brillouin-zone integration applicable to response functions

PHYSICAL REVIEW B
  • Mitsuaki Kawamura
  • ,
  • Yoshihiro Gohda
  • ,
  • Shinji Tsuneyuki

89
9
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.89.094515
出版者・発行元
AMER PHYSICAL SOC

We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as the total energy, the charge (spin) density, response functions, and the phonon frequency, in contrast with the Blochl correction, which is applicable to only the first two. We demonstrate the ability of our method by calculating phonons in MgB2 and fcc lithium.

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.89.094515
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000332759000004&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-84897881409&partnerID=MN8TOARS
URL
http://orcid.org/0000-0003-3261-1968
ID情報
  • DOI : 10.1103/PhysRevB.89.094515
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • ORCIDのPut Code : 48770856
  • SCOPUS ID : 84897881409
  • Web of Science ID : WOS:000332759000004

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