Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
نویسندگان
چکیده
منابع مشابه
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.
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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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4906152