Measuring orbital interaction using quantum information theory

By J. Rissler, R. Noack, S. White. 2005

225 citations recorded by the source corpus.

Abstract Quantum information theory gives rise to a straightforward definition of the interaction of electrons Ip,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 Ip,q is successfully tested for different types of chemical bonds. As an example of an application of Ip,q beyond the interpretation of wave functions, Ip,q is then used to investigate the ordering problem in the density-matrix renormalization group.

Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/9caf17ade33b4696543e8c9b6457cfc7fe34b501

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In Atomic and Molecular Physics, and Optics

In Electronic, Optical and Magnetic Materials

Citations in the corpus

The density matrix renormalization group for ab initio quantum chemistry (2014, methodology): “Rissler, Noack and White proposed to use the twoorbital mutual information Ik,l to order the orbitals [82].”
OpenMolcas: From source code to insight. (2019, methodology): “137 An automated protocol has been proposed 138 and implemented in combination with the OpenMolcas − QCM AQUIS interface, which selects orbitals for the active space based on orbital entanglement entropies 139,140 from a partially converged DMRG calculation.”
The density matrix renormalization group in quantum chemistry. (2011, background): “Determining the optimal ordering is an NP (nonpolynomial)-hard problem, and the heuristic construction of good orderings has been studied in a number of works (8, 18, 19).”