Density–wave-function mapping in degenerate current-density-functional theory

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...

Density-potential mapping in time-dependent density-functional theory

N. T. Maitra,1,* T. N. Todorov,2 C. Woodward,3 and K. Burke4 1Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA 2School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, United Kingdom 3Department of Mathematics, Hill Center, Rutgers, the State University of New Je...

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...

Comment on "Density and Physical Current Density Functional Theory"

Embedding wave function theory in density functional theory.

We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial localization of single-particle orbitals. Rel...