Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
arXiv:1409.1953 · doi:10.1063/1.4906152
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.
4 pages, 3 figures
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- Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations