Exact Maps in Density Functional Theory for Lattice Models

In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the Hohenberg-Kohn theorem in density functional theory. Having the explicit wavefunction-to- density map at hand, we are able to construct arbitrary observables as functionals of the ground-state density. We analyze the density-to-potential map as the distance between the fragments of a system increases and the correlation in the system grows. We observe a feature that gradually develops in the density-to-potential map as well as in the density-to-wavefunction map. This feature is inherited by arbitrary expectation values as functional of the ground-state density. We explicitly show the excited-state energies, the excited-state densities, and the correlation entropy as functionals of the ground-state density. All of them show this exact feature that sharpens as the coupling of the fragments decreases and the correlation grows. We denominate this feature as intra-system steepening. We show that for fully decoupled subsystems the intra-system steepening transforms into the well-known inter-system derivative discontinuity. An important conclusion is that for e.g. charge transfer processes between localized fragments within the same system it is not the usual inter-system derivative discontinuity that is missing in common ground-state functionals, but rather the differentiable intra-system steepening that we illustrate in the present work

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer

Effects of a Thermal Bath of Photons on Embedded String Stability

We compute the corrections of thermal photons on the effective potential for the linear sigma model of QCD. Since we are interested in temperatures lower than the confinement temperature, we consider the scalar fields to be out of equilibrium. Two of the scalar field are uncharged while the other two are charged under the U(1) gauge symmetry of electromagnetism. We find that the induced thermal terms in the effective potential can stabilize the embedded pion string, a string configuration which is unstable in the vacuum. Our results are applicable in a more general context and demonstrate that embedded string configurations arising in a wider class of field theories can be stabilized by thermal effects. Another well-known example of an embedded string which can be stabilized by thermal effects is the electroweak Z-string. We discuss the general criteria for thermal stabilization of embedded defects.Comment: 6 pages, formatting changed, a few typos correcte

An Exploratory Study of How Millennials Approach and Communicate Mental Health in the Workplace

Depression is the leading cause of disability worldwide, affecting more than 300 million people. As more millennials take on leadership positions, it is important to understand how companies are currently addressing mental health in the workplace and compare this to how millennials approach the subject. The quantitative analysis completed through this study helped to determine what a mentally healthy workplace looks and feels like for millennials. Companies are increasingly investing in mental health initiatives for several reasons: to increase brand recognition, to improve company culture, to mitigate potential lawsuits, and to increase employee engagement and retention. This survey assessed how influential company mental health initiatives are in their ability and potential to attract, engage, and inspire the millennial workforce. The three key findings obtained from the research are: 1. Communications needs to be at the forefront of every corporate mental health strategy, 2. One size does NOT fit all corporate mental health programs, and 3. A corporate mental health strategy must feed into the organization’s overall business strategy. In the end, a company’s mental health strategy is only effective if it is being utilized and if it produces an open, stigma-free culture

Charge-transfer in time-dependent density-functional theory via spin-symmetry-breaking

Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and the real LiH molecule within the pseudopotential approximation to demonstrate our results.Comment: 5 pages, 4 figure