000056242 001__ 56242
000056242 005__ 20210121114459.0
000056242 0247_ $$2doi$$a10.1103/PhysRevA.92.012512
000056242 0248_ $$2sideral$$a91197
000056242 037__ $$aART-2015-91197
000056242 041__ $$aeng
000056242 100__ $$0(orcid)0000-0002-6515-3601$$aBenavides-Riveros, C.
000056242 245__ $$aQuasipinning and selection rules for excitations in atoms and molecules
000056242 260__ $$c2015
000056242 5060_ $$aAccess copy available to the general public$$fUnrestricted
000056242 5203_ $$aPostulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for fermionic natural occupation numbers {ni }. A recent analysis of the pure N-representability problem provides a wide set of inequalities for the {ni}, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study of the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some of them leads to selection rules for the dominant configurations in configuration interaction expansions, in favorable cases providing means for significantly reducing their computational requirements.
000056242 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000056242 590__ $$a2.765$$b2015
000056242 591__ $$aOPTICS$$b17 / 91 = 0.187$$c2015$$dQ1$$eT1
000056242 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b12 / 35 = 0.343$$c2015$$dQ2$$eT2
000056242 592__ $$a1.747$$b2015
000056242 593__ $$aAtomic and Molecular Physics, and Optics$$c2015$$dQ1
000056242 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000056242 700__ $$aSpringborg, M.
000056242 773__ $$g92, 1 (2015), 012512 [12 p.]$$pPhys. rev., A At. mol. opt. phy.$$tPhysical review. A, Atomic, molecular, and optical physics$$x1050-2947
000056242 8564_ $$s1136175$$uhttps://zaguan.unizar.es/record/56242/files/texto_completo.pdf$$yVersión publicada
000056242 8564_ $$s126172$$uhttps://zaguan.unizar.es/record/56242/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000056242 909CO $$ooai:zaguan.unizar.es:56242$$particulos$$pdriver
000056242 951__ $$a2021-01-21-10:50:18
000056242 980__ $$aARTICLE