Density matrix renormalization group with efficient dynamical electron correlation through range separation

Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau

doi:10.1063/1.4922295

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Density matrix renormalization group with efficient dynamical electron correlation through range separation

Knecht, Stefan·Reiher, Markus·Kielberg, Jesper Skau

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Abstract

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY DENSITY FUNCTIONAL METHOD DENSITY MATRIX ELECTRON CORRELATION ELECTRONIC STRUCTURE RENORMALIZATION

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Knecht, Stefan, Reiher, Markus, Kielberg, Jesper Skau. 2015-06-14. Density matrix renormalization group with efficient dynamical electron correlation through range separation. https://doi.org/10.1063/1.4922295

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