Quantum information analysis of electronic states at different molecular structures

Details Quantum information analysis of electronic states at different molecular structures Quantum information analysis of electronic states at different molecular structures

2010-08-26

arxiv.org/abs/1008.4607v1

Phys. Rev. A 83, 012508 (2011)

Physics

Quantum Physics

Scientific paper

We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches.

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