Towards an energy partition into real space resonance structures: 1- and 2-particle density matrix decomposition

ABSTRACT

Progress in the consideration of coarse-grained density matrices as a means to develop energetic decompositions based on real space resonance structures is reported. We extend previous work by showing how the direct use of electron number distribution functions may alleviate the computational burden of this enterprise.

GRAPHICAL ABSTRACT

Keywords:

• Electron number distribution function
• coarse-grained density matrix
• energy partition
• density matrix decomposition
• real space theories
• quantum theory of atoms in molecules

Additional information

Funding

The authors thank the Spanish MINECO [grant number CTQ2012-31174] for financial support.