Application of convex optimization to identification of atomic species from diffraction patterns

研究成果: Contribution to journalArticle査読

2 被引用数 (Scopus)

抄録

Computational methods and a program to obtain crystal structures that have the perfectly identical diffraction patterns, i.e. structure factors with the same absolute values and the same lattice symmetry are discussed. This is directly related to the uniqueness of solutions in crystal structure determination of single-crystal/powder-crystal samples from diffraction data. In order to solve the problem, it is necessary to solve a system of quadratic equations. The framework of positive-semidefinite programming is used herein to solve the system efficiently.

本文言語英語
ページ(範囲)S179-S185
ジャーナルPowder Diffraction
32
S1
DOI
出版ステータス出版済み - 9 1 2017
外部発表はい

All Science Journal Classification (ASJC) codes

  • 放射線
  • 材料科学(全般)
  • 器械工学
  • 凝縮系物理学

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