1956
DOI: 10.1103/physrev.101.1730
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Natural Orbitals in the Quantum Theory of Two-Electron Systems

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Cited by 666 publications
(387 citation statements)
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“…For two fermions, the eigenvalues and the eigenvectors of the SPDM provide key information 31,32 The entanglement entropy for two 6 Li atoms in a double well with m and kHz (the same parameters as in Fig. 2) is displayed in Fig.…”
mentioning
confidence: 99%
“…For two fermions, the eigenvalues and the eigenvectors of the SPDM provide key information 31,32 The entanglement entropy for two 6 Li atoms in a double well with m and kHz (the same parameters as in Fig. 2) is displayed in Fig.…”
mentioning
confidence: 99%
“…The fully polarized states correspond to S z = ±1 and, as discussed above, are easy to distinguish in RDMFT from the S z = 0 states. The necessary and sufficient conditions for pure-state Nrepresentability for N = 2 only require a double degeneracy of the occupation numbers [47]. Hence, enforcing all occupation numbers of the up (down) spin channel to be doubly degenerate yields a triplet eigenstate with S z = 1 (S z = −1).…”
Section: Spin Constraintsmentioning
confidence: 99%
“…In this work, we discuss some necessary conditions for the 1RDM of a 2-electron system to correspond to a triplet configuration. These conditions can also be derived from symmetry considerations of the triplet wave function [47]. In analogy to the pure-state conditions, for systems with a triplet ground-state the exact functional would find the corresponding 1RDM in the energy minimization without applying additional constraints.…”
Section: Introductionmentioning
confidence: 99%
“…The key for convergence is the selection of a suitable monoelectronic basis set. As showed by Löwdin and Shull, [9] the basis of natural orbitals is the one which requires the fewest configurations to achieve a given accuracy in the energy. Natural orbitals are the orbitals that diagonalize the one-particle density matrix.…”
Section: Introductionmentioning
confidence: 99%