The General Setting for the Zero-Flux Condition: The Lagrangian and Zero-Flux Conditions that Give the Heisenberg Equation of Motion

摘要

Generalizing our recent work on relativistic generalizations of the quantum theory of atoms in molecules, we present the general setting under which the principle of stationary action for a region leads to open quantum subsystems. The approach presented here is general and works for any Hamiltonian, and when a reasonable Lagrangian is selected, it often leads to the integral of the Laplacian of the electron density on the region vanishing as a necessary condition for the zero-flux surface. Alternatively, with this method, one can design a Lagrangian that leads to a surface of interest (though this Lagrangian may not be, and indeed probably will not be, reasonable). For any reasonable Lagrangian for the electronic wave function and any two-component method (related by integration by parts to the Hamiltonian) considered, the Bader definition of an atom is recaptured. (C) 2018 Wiley Periodicals, Inc.