Idempotent density matrices for correlated systems from x-ray-diffraction structure factors
- 15 December 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 24 (12) , 7018-7024
- https://doi.org/10.1103/physrevb.24.7018
Abstract
X-ray structure-factor data can be used to obtain an electron-density matrix corresponding to a wave function that is a single determinant of orbitals. Equations are derived which treat this problem for the case of electronic open shells. The equations are solved for model numerical problems of lithium and berylium atoms. For these cases the structure-factor data are obtained from essentially exact wave functions.Keywords
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