Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation

28 May 2015  ·  Hedegård Erik Donovan, Knecht Stefan, Kielberg Jesper Skau, Jensen Hans Jørgen Aagaard, Reiher Markus ·

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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Chemical Physics Strongly Correlated Electrons Computational Physics