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Quantum crystallography: A perspective
Author(s) -
Massa Lou,
Matta Chérif F.
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.25102
Subject(s) - quantum , antisymmetry , scattering , density matrix , formalism (music) , wave function , idempotence , physics , quantum mechanics , theoretical physics , crystallography , chemistry , mathematics , pure mathematics , art , musical , philosophy , linguistics , visual arts
Extraction of the complete quantum mechanics from X‐ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective for that possibility. It is desirable to have a method for the conversion of X‐ray diffraction data into an electron density that reflects the antisymmetry of an N ‐electron wave function. A formalism for this was developed early on for the determination of a constrained idempotent one‐body density matrix. The formalism ensures pure‐state N ‐representability in the single determinant sense. Applications to crystals show that quantum mechanical density matrices of large molecules can be extracted from X‐ray scattering data by implementing a fragmentation method termed the kernel energy method (KEM). It is shown how KEM can be used within the context of quantum crystallography to derive quantum mechanical properties of biological molecules (with low data‐to‐parameters ratio). © 2017 Wiley Periodicals, Inc.