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Entanglement and Mutual Information in Molecules: Comparing Localized and Delocalized Orbitals.

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Mutual information (MI) quantifies quantum entanglement, but its dependence on orbital basis sets in molecular systems is unclear. This study analyzes basis set effects on MI for chemical bonds in molecules like H2 and N2.

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Area of Science:

  • Quantum Information Theory
  • Computational Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Mutual Information (MI) is increasingly used to measure entanglement in quantum systems.
  • MI was initially developed in condensed matter physics and adapted for quantum chemistry.
  • A challenge is distinguishing classical and quantum contributions within MI.

Purpose of the Study:

  • To investigate the influence of the one-electron (orbital) basis set on MI calculations in molecular systems.
  • To explore how different basis set strategies (delocalized vs. localized) affect MI.
  • To establish a clearer link between chemical bond characteristics and quantum information properties.

Main Methods:

  • Utilized the density matrix renormalization group (DMRG) method, adapted for quantum chemistry.
  • Computed MI for wave functions represented as linear combinations of Slater determinants.
  • Derived analytic expressions for MI in specific, simplified cases.

Main Results:

  • Demonstrated the significant impact of the orbital basis set choice on MI values, even for basis-independent wave functions.
  • Analyzed the behavior of MI across various basis set types.
  • Provided insights into the relationship between basis set characteristics and entanglement measures.

Conclusions:

  • The choice of orbital basis set is a critical factor in accurately calculating MI for molecular entanglement.
  • Understanding basis set effects is essential for reliable applications of MI in quantum chemistry and quantum information.
  • This work enhances the interpretation of MI in the context of chemical bonding and quantum correlations.