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A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are pre-computed and permanently folded into an effective Hamiltonian, thus avoiding redundant evaluations of local relaxations associated with coupled fluctuations. A companion article shows that a low-scaling step may be used to cast the electronic Hamiltonians of real systems into the form required. Two proof-of-principle demonstrations are presented here for non-covalent interactions. One uses harmonic oscillators, for which accuracy and algorithm structure can be carefully controlled in comparisons. The other uses small electronic systems (Be atoms) to demonstrate compelling accuracy and efficiency, also when inter-fragment electron exchange and charge transfer must be handled. Since the cost of the global calculation does not depend directly on the correlation models used for the fragments, this should provide a way to incorporate difficult electronic structure problems into large systems. This framework opens a promising path for building tunable, systematically improvable methods to capture properties of systems interacting with a large number of other systems. The extension to excited states is also straightforward.
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment electron exchange
We study excitonic states of an atomic impurity in a Fermi gas, i.e., bound states consisting of the impurity and a hole. Previous studies considered bound states of the impurity with particles from the Fermi sea where the holes only formed part of t
A formal analysis is conducted on the exactness of various forms of unitary coupled cluster (UCC) theory based on particle-hole excitation and de-excitation operators. Both the conventional single exponential UCC parameterization and a disentangled (
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate density functio
We make use of supersymmetric quantum mechanics (SUSY QM) to find three sets of conditions under which the problem of a planar quantum pendulum becomes analytically solvable. The analytic forms of the pendulums eigenfuntions make it possible to find