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  • Quantification of electron ...
    Stemmle, Christian; Paulus, Beate

    International journal of quantum chemistry, November 5, 2019, Letnik: 119, Številka: 21
    Journal Article

    Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches to quantify correlation contributions of orbitals: Quantum Information Theory (QIT) based on a Density Matrix Renormalization Group (DMRG) calculation and the Method of Increments (MoI). Although both approaches define very different correlation measures, we show that they exhibit very similar patterns when being applied to a polyacetelene model system. These results suggest one may deduce from one to the other, allowing the MoI to leverage from QIT results by screening correlation contributions with a cheap (“sloppy”) DMRG with a reduced number of block states. Or the other way around, one may select the active space in DMRG from cheap one‐body MoI calculations. Accurate treatment of electron correlation determines the quality of quantum chemical calculations. A systematic investigation in terms of the contributing orbitals can lead to new insights for new methods with improved computational scaling. Two different approaches to quantify correlation effects are compared, and ways to exploit their different computational cost are discussed.