Implications of pinned occupation numbers for natural orbital expansions. II: rigorous derivation and extension to non-fermionic systems

We have explained and comprehensively illustrated in Part I (Schilling et al 2019 arXiv: http://1908.10938 ) that the generalized Pauli constraints suggest a natural extension of the concept of active spaces. In the present Part I (Schilling et al 2019 arXiv: http://1908.10938 )I, we provide rigorou...

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Bibliographic Details
Main Authors: Tomasz Maciążek, Adam Sawicki, David Gross, Alexandre Lopes, Christian Schilling
Format: Article
Language:English
Published: IOP Publishing 2020-01-01
Series:New Journal of Physics
Subjects:
Online Access:https://doi.org/10.1088/1367-2630/ab64b1