Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment

Thomas Dresselhaus; Johannes Neugebauer; Stefan Knecht; Sebastian Keller; Yingjin Ma; Markus Reiher

doi:10.1063/1.4906152

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arXiv · 1409.1953

Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment

Thomas Dresselhaus·Johannes Neugebauer·Stefan Knecht·Sebastian Keller·Yingjin Ma·Markus Reiher

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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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Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht, Sebastian Keller, Yingjin Ma, Markus Reiher. 2014-09-05. Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment. https://doi.org/10.1063/1.4906152

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