On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems through the multireference method of increments

Abstract

The Method of Increments (MoI) has been employed using a multireference approach to calculate the dissociation curve of beryllium ring-shaped clusters Be${}_n$ of different sizes. Benchmarks obtained through different single and multireference methods including the ab initio Density Matrix Renormalization Group (DMRG) were used to verify the validity of the MoI truncation which showed a reliable behavior for the whole dissociation curve. Moreover we investigated the size dependence of the correlation energy at different distances in order to extrapolate the values for the periodic chain and to discuss the transition from a metal-like to a insulating-like behavior of the wave function through quantum chemical considerations.

References in corpus (4)

• The density matrix renormalization group for ab initio quantum chemistry
• Tensor product methods and entanglement optimization for ab initio quantum chemistry
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach

Cited by in corpus (2)

• Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion
• Quantification of electron correlation effects - Quantum Information Theory versus Method of Increments