Current-constrained density-matrix theory to calculate molecular conductivity with increased accuracy

Density functional theory of the electrical conductivity of molecular devices.

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match the adiabatic conductivity, thereby recovering the Landauer result.

Constrained density functional theory.

From Density Functional Theory to Density Matrix Functional Theory

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...

Well-posedness of the Conductivity Reconstruction from an Interior Current Density in Terms of Schauder Theory

We show the well-posedness of the conductivity image reconstruction problem with a single set of interior electrical current data and boundary conductivity data. Isotropic conductivity is considered in two space dimensions. Uniqueness for similar conductivity reconstruction problems has been known for several cases. However, the existence and the stability are obtained in this paper for the fir...

Canonical density matrix perturbation theory.

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equat...