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|Title:||THE 2-PARTICLE ONE HOLE-TAMM-DANCOFF APPROXIMATION (2PH-TDA) DECOUPLING OF THE DILATED ELECTRON PROPAGATOR WITH APPLICATION TO P-2 SHAPE RESONANCES IN E-BE, E-MG, AND E-CA SCATTERING|
|Publisher:||AMER INST PHYSICS|
|Citation:||JOURNAL OF CHEMICAL PHYSICS, 99(3), 1869-1874|
|Abstract:||Formulas for the renormalized full two-particle one hole-Tamm-Dancoff approximation (2ph-TDA) decoupling of the dilated biorthogonal electron propagator based on complex scaled bivariational self-consistent-field (SCF) procedure are derived and the diagonal 2ph-TDA approximation is implemented for the first time. The 2P shape resonances in e-Be, e-Mg, and e-Ca scattering are characterized using the diagonal 2ph-TDA, the second-order and the zeroth-order (bivariational SCF) approximations to the dilated electron propagator. A comparative investigation of these different decouplings reveals that although the resonance energies and widths depend on the level of correlation employed, greater correlation need not lead to sharper resonances.|
|Appears in Collections:||Article|
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