Exact Conditions and Their Relevance in TDDFT

Eberhard K. U. Gross, Kieron Burke

Arun K. Rajam, Christian Gaun, Neepa T. Maitra

Claudio Verdozzi, Daniel Karlsson, M. Puig von Friesen +2 more

S. Stringari

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for the determination of energy and density profiles of inhomogeneous systems, the applicability of TDDFT to the investigation of dynamic phenomena (for example propagation of collective phenomena) is less obvious especially in the microscopic regime of large wave vectors. The purpose of this paper is to discuss some relevant questions concerning the structure, the ingredients and the applicability of TDDFT. Some emphasis will be also given to establish important connections between TDDFT and microscopic theories such as the Feynman theory for the elementary excitations of Bose superfluids.

Lucas O. Wagner, Kieron Burke

This chapter is devoted to exact conditions in time-dependent density functional theory. Many conditions have been derived for the exact ground-state density functional, and several have played crucial roles in the construction of popular approximations. We believe that the reliability of the most fundamental approximation of any density functional theory, the local density approximation (LDA), is due to the exact conditions that it satisfies. Improved approximations should satisfy at least those conditions that LDA satisfies, plus others. (Which others is part of the art of functional approximation). In the time-dependent case, as we shall see, the adiabatic LDA (ALDA) plays the same role as LDA in the ground-state case, as it satisfies many exact conditions. But we do not have a generally applicable improvement beyond ALDA that includes nonlocality in time. For TDDFT, we have a surfeit of exact conditions, but that only makes finding those that are useful to impose an even more demanding task.

Daniel Karlsson

This thesis investigates different methods for treating strongly correlated systems, and discusses their respective strengths and weaknesses. Many of the results presented in this thesis come from comparing the different methods and approximations to exact results. Paper I: We studied the real-time dynamics of a trapped fermion gas, as it expands after removal of a trapping potential. Paper II: We constructed a new exchange-correlation potential, to be used in three dimensions. The potential is non-perturbative in the interaction, meaning that we could use it both for weakly interacting (metallic) systems, as well as for strongly interacting (Mott insulating) systems. Paper III: We studied transport of electrons through small disordered wires contacted to leads. Using TDDFT, we have studied how the inclusion of both disorder and large electron-electron interactions affect conduction. At finite bias, we saw that the effects where competitive, and that interactions could increase the current through disordered samples. Paper IV: We studied fermions in 3D, using our newly developed exchange-correlation potentials, presented in Paper II. We studied how a cloud of fermions expands when released from a trapping potential. The simulated systems were large enough to be relevant for actual experimental conditions. Paper V: We studied transport of electrons through small disordered wires contacted to leads. The setup was similar to the one in Paper III, but another method was used - NEGF. Many of the observed trends were similar to those seen in our previous investigations. The differences were attributed to non-local effects.