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Many‐body projector orbitals for electronic structure theory of strongly correlated electrons
Author(s) -
Eriksson O.,
Wills J. M.,
ColarietiTosti M.,
Lebègue S.,
Grechnev A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20669
Subject(s) - projector , atomic orbital , physics , molecular orbital , electronic structure , spin (aerodynamics) , slater type orbital , electron , molecular orbital theory , quantum mechanics , atomic physics , molecule , optics , thermodynamics
Abstract We describe a technique to evaluate projector functions to be used, e.g., in self‐interaction corrected versions of the Kohn–Sham equation (or in the LSDA+U method). The projector functions reproduce by construction the expectation values of spin and orbital moments (or any other property one is interested in) for the atomic many‐body state. We therefore refer to these projector functions as many‐body projector orbitals (MBPO). We describe how, once these projector states have been calculated, one can use them in any electronic structure method for a solid or molecule, to calculate ground‐state properties of materials with strongly correlated states. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005