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Method of local‐scaling transformations and density functional theory in quantum chemistry. II. The procedure for reproducing a many‐electron wave function from x‐ray diffraction data on one‐electron density
Author(s) -
Kryachko Eugene S.,
Petkov Ivan Zh.,
Stoitsov Mario V.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320407
Subject(s) - wave function , scaling , electron , diffraction , electron diffraction , density functional theory , electron density , function (biology) , quantum chemistry , basis (linear algebra) , chemistry , reflection high energy electron diffraction , quantum , basis function , physics , electron localization function , quantum mechanics , molecular physics , computational chemistry , molecule , mathematics , geometry , supramolecular chemistry , evolutionary biology , biology
The computational procedure for reconstructing a many‐electron wave function on the basis of x‐ray diffraction data of one‐electron density is proposed within the method of local‐scaling transformations.