Current-density functional theory for a superconductor

A Density Functional Theory Study of Boron Nitride Nano-Ribbons

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...

A Density Functional Theory Study of Structure of Phosphonic Acid

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...

Stochastic time-dependent current-density-functional theory.

A time-dependent current-density-functional theory for many-particle systems in interaction with arbitrary external baths is developed. We prove that, given the initial quantum state |Psi0> and the particle-bath interaction operator, two external vector potentials A(r,t) and A'(r,t) that produce the same ensemble-averaged current density, j(r,t), must necessarily coincide up to a gauge transfor...

Current Densities in Density Functional Theory

It is well known that any given density ρ(x) can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density ρ(x) and current density j(x) can be simultaneously realized by a (finite kinetic energy) determinantal wave function. In case the velocity field v(x) = j(x)/ρ(x) is curlfree, we provide a solution for all N , and we provide an e...

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