Molecules with strong electron correlations (e.g., those containing transition metals or partially broken bonds) are difficult to study using traditional Hartree-Fock based methods such as perturbation theory or coupled-cluster. In this talk, I will discuss our group’s recent work in studying this problem in which we use local, cluster-state representations which act to fold in strong local correlations first, leaving longer range (or weaker) correlations to be treated in a more approximate manner. The methods discussed attempt to describe low-energy states of a highly clustered molecular system as a linear combination of multiple reduced-rank tensors. Using the Tucker decomposition as a way to obtain local clusters states, the exact solution is solved for in the space spanned by a small number of states on each cluster, with weaker interactions captured as a correction to this state. Preliminary results on ab initio derived spin-lattices will be discussed, as well as first steps toward fermionic systems.

Higher order singular-value decomposition for strongly correlated systems

2019 Spring National Meeting

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