Journal of Chemical Physics, Vol.105, No.1, 227-234, 1996
The Local Ansatz Extended
The local ansatz allows to perform correlation calculations for all electronic systems that can be computed in Hartree-Fock approximation, including metals. It distinguishes from standard quantum chemistry schemes in a sizable and physically motivated reduction of the excitation space. So far, this reduction caused a loss of greater than 10% of the otherwise available correlation energy. Here, a new kind of correlation operators are introduced that when added, allows to upkeep all advantages of the scheme but strongly reduces this deficiency.
Keywords:NONLOCAL PSEUDOPOTENTIAL APPROACH;MP2 PERTURBATION-THEORY;GROUND-STATE;ELECTRONIC CORRELATIONS;CORRELATION-ENERGY;TRANSITION-METALS;CORRELATION CUSP;DIAMOND;MOLECULES;SILICON