TY  - JOUR
AU  - Theophilou, Iris
AU  - Lathiotakis, Nektarios N.
AU  - Marques, Miguel A. L.
AU  - Helbig, Nicole
TI  - Generalized Pauli constraints in reduced density matrix functional theory
JO  - The journal of chemical physics
VL  - 142
IS  - 15
SN  - 1089-7690
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2015-02688
SP  - 154108
PY  - 2015
AB  - Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000353307700009
C6  - pmid:25903867
DO  - DOI:10.1063/1.4918346
UR  - https://juser.fz-juelich.de/record/189541
ER  -