Measuring orbital interaction using quantum information theory

Abstract

Quantum information theory gives rise to a straightforward definition of the interaction of electrons $I_{p,q}$ in two orbitals $p$, $q$ for a given many-body wave function. A convenient way to calculate the von Neumann entropies needed is presented in this work, and the orbital interaction $I_{p,q}$ is successfully tested for different types of chemical bonds. As an example of an application of $I_{p,q}$ beyond the interpretation of wave functions, $I_{p,q}$ is then used to investigate the ordering problem in the density-matrix renormalization group.

26 pages, 14 figures

References in corpus (4)

• The density-matrix renormalization group
• Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach
• Quantum data compression, quantum information generation, and the density-matrix renormalization group method
• QC-DMRG study of the ionic--neutral curve crossing of LiF

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