Densityfunctional theory for internal magnetic fields
Abstract
A densityfunctional theory is developed based on the MaxwellSchrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current densityfunctional theory and an alternative to the paramagnetic current densityfunctional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard densityfunctional theory. Several variational principles as well as a HohenbergKohnlike mapping between potentials and groundstate densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (MoreauYosida regularization) applied to the conventional Schrödinger groundstate energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.
 Publication:

Physical Review A
 Pub Date:
 January 2018
 DOI:
 10.1103/PhysRevA.97.012504
 arXiv:
 arXiv:1711.01216
 Bibcode:
 2018PhRvA..97a2504T
 Keywords:

 Physics  Chemical Physics;
 Condensed Matter  Materials Science
 EPrint:
 Phys. Rev. A 97, 012504 (2018)