Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations
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: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00063