Early days of quantum crystallography: A personal account,Journal of Computational Chemistry

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Early days of quantum crystallography: A personal account
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-08-09 , DOI: 10.1002/jcc.24893
Vladimir Tsirelson _{1,

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Affiliation

This work summarizes the author's activity in developing quantum crystallography. The approximations based on the intrinsic properties of the one‐electron single‐determinant density matrix, which allow its reconstructing from the experimentally measured coherent X‐ray diffraction structure factors are discussed. The actual results obtained within such an approach are given. Article critically considers the early works in the field and places them to the present context. © 2017 Wiley Periodicals, Inc.

中文翻译：

量子晶体学的早期：个人账户

这项工作总结了作者在开发量子晶体学方面的活动。讨论了基于单电子单行列式密度矩阵固有特性的近似值，这使得它可以从实验测量的相干 X 射线衍射结构因子中重建。给出了在这种方法中获得的实际结果。文章批判性地考虑了该领域的早期作品，并将它们置于当前背景下。© 2017 威利期刊公司。

更新日期：2017-08-09

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