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 manybody 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 densitymatrix renormalization group.
 Publication:

Chemical Physics
 Pub Date:
 April 2006
 DOI:
 10.1016/j.chemphys.2005.10.018
 arXiv:
 arXiv:condmat/0508524
 Bibcode:
 2006CP....323..519R
 Keywords:

 Condensed Matter  Strongly Correlated Electrons
 EPrint:
 26 pages, 14 figures