Measuring orbital interaction using quantum information theory

Details Measuring orbital interaction using quantum information theory Measuring orbital interaction using quantum information theory

2005-08-22

arxiv.org/abs/cond-mat/0508524v1

Physics

Condensed Matter

Strongly Correlated Electrons

26 pages, 14 figures

Scientific paper

10.1016/j.chemphys.2005.10.018

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.

Affiliated with

Also associated with

No associations

Rating

Measuring orbital interaction using quantum information theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Measuring orbital interaction using quantum information theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Measuring orbital interaction using quantum information theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-462273