Fukui matrices considered as the generalization of the concept of Fukui densities are decomposed into their pairing and unpairing contributions within the theory of the reduced density matrices. Their algebraic structure ...

This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the ...

The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon ...

In this paper we present two flavors of a quantum extension to the lambda calculus. The first one, λρ,follows the approach of classical control/quantum data, where the quantum data is represented by density matrices. We ...

The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison ...

This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical ...

The Chalker-Coddington quantum network percolation model is numerically pertinent to the understanding of the delocalization transition of the quantum Hall effect. We study the model restricted to a cylinder of perimeter ...

A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal ...