Active space decomposition with multiple sites: Density matrix renormalization group algorithm

Abstract

We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few microhartrees or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

References in corpus (6)

• Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group
• Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
• The density matrix renormalization group for ab initio quantum chemistry
• Measuring orbital interaction using quantum information theory
• Density matrix renormalization group algorithms with a single center site
• Active space decomposition with multiple sites: Density matrix renormalization group algorithm

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