Efficient electron propagator algorithms for shakeup final states: Anthracene and acridine

Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.

doi:10.1002/1097-461x(2000)80:4/5<836::aid-qua32>3.0.co;2-o

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Cited by 12 publications

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Virtual space reduction in quasi‐particle electron propagator calculations: Applications to polycyclic aromatic hydrocarbons

Dolgounitcheva

Flores‐Moreno

Zakrzewski

et al. 2008

Int J of Quantum Chemistry

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ABSTRACT:Recently developed techniques of virtual space reduction in quasiparticle electron propagator calculations are applied to naphthalene, anthracene, phenanthrene, naphthacene, pentacene, and hexacene. Electron density difference matrices corresponding to second-order transition energies are used to reduce the rank of the virtual orbital space for further electron propagator calculations in the partial third-order approximation. Within this approach, only minor deviations from ionization energies obtained with the full virtual orbital space are introduced. Comparison is made with a conventional, energy-based virtual orbital space contraction. No more than 0.14 eV of the calculated ionization energy is lost when the virtual space's dimension is reduced by 50%.

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