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...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
IOP Publishing
2020-01-01
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Series: | New Journal of Physics |
Subjects: | |
Online Access: | https://doi.org/10.1088/1367-2630/ab64b1 |