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Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
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physics.chem-phcond-mat.str-elphysics.comp-phquant-ph
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densityembeddingenvironmentfunctionalgrouprenormalizationself-consistentalgorithm
read the original abstract
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.
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