Login / Signup

Uniform magnetic fields in density-functional theory.

Erik I TellgrenAndre LaestadiusTrygve HelgakerSimen KvaalAndrew M Wibowo-Teale
Published in: The Journal of chemical physics (2018)
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecularly imprinted
  • drug delivery
  • poor prognosis
  • preterm infants
  • binding protein
  • gestational age
  • neural network