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Early days of quantum crystallography: A personal account
Author(s) -
Tsirelson Vladimir
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24893
Subject(s) - quantum , diffraction , context (archaeology) , density matrix , field (mathematics) , matrix (chemical analysis) , work (physics) , electron density , theoretical physics , physics , statistical physics , computer science , crystallography , electron , quantum mechanics , mathematics , materials science , chemistry , pure mathematics , geography , archaeology , composite material
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.