Open‐ and closed‐shell states in few‐particle quantum mechanics. I. Definitions
- 1 July 1968
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 2 (4) , 531-552
- https://doi.org/10.1002/qua.560020410
Abstract
The distinction between open‐ and closed‐shell states is quite important in few‐particle quantum mechanics‐especially in view of the correlation problem. The current definitions of such states and of shells in general are, however, only meaningful if one can assume that the independent particle model is a valid description of the state under consideration. Definitions are given in terms of rigorous quantum‐mechanical concepts which allow a classification of states irrespective of any model assumptions. Closed‐shell states and different types of open‐shell states are distinguished. Sufficient criteria for a state to be a closed‐shell state are derived in terms of unitary invariants of the one‐particle density matrix of this state.Keywords
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