Potential functionals versus density functionals

Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between Thomas-Fermi theory as a density functional and as a potential functional is derived. The properties of several recent semiclassical potential functionals are explored, especially in their approach to the large particle number and classical continuum limits. The lack of ambiguity in the energy density of potential functional approximations is demonstrated. The density-density response function of the semiclassical approximation is calculated and shown to violate a key symmetry condition

A Component Based Heuristic Search Method with Evolutionary Eliminations

Nurse rostering is a complex scheduling problem that affects hospital personnel on a daily basis all over the world. This paper presents a new component-based approach with evolutionary eliminations, for a nurse scheduling problem arising at a major UK hospital. The main idea behind this technique is to decompose a schedule into its components (i.e. the allocated shift pattern of each nurse), and then to implement two evolutionary elimination strategies mimicking natural selection and natural mutation process on these components respectively to iteratively deliver better schedules. The worthiness of all components in the schedule has to be continuously demonstrated in order for them to remain there. This demonstration employs an evaluation function which evaluates how well each component contributes towards the final objective. Two elimination steps are then applied: the first elimination eliminates a number of components that are deemed not worthy to stay in the current schedule; the second elimination may also throw out, with a low level of probability, some worthy components. The eliminated components are replenished with new ones using a set of constructive heuristics using local optimality criteria. Computational results using 52 data instances demonstrate the applicability of the proposed approach in solving real-world problems.Comment: 27 pages, 4 figure

Excitations in time-dependent density-functional theory

An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not. The approximation yields simple expressions for G\"orling-Levy perturbation theory results, and a method for estimating expectation values of the unknown exchange-correlation kernel.Comment: 4 pages, 1 tabl