The dark side of DFT based transport calculations

The dark side of DFT based transport calculations.

We compare the conductance of an interacting ring with six lattice sites threaded by flux π in a two terminal setup with the conductance of the corresponding Kohn-Sham particles. Based on symmetry considerations we can show that even within (lattice) Density Functional Theory employing the exact Kohn-Sham exchange-correlation functional the conductance of the Kohn-Sham particles is exactly zero...

O Brave New World: The Dark Side of Cyberspace

This article focuses on some of the negative aspects of cyberspace andcyberculture. First, it offers an examination of the impact of our use ofsocial media, and Facebook in particular, on our psyches, pointing out thatusers of social media can be thought of as audiences. These audiencesand information about them can be sold to marketers and advertisers.Next, it offers a case study of a widespre...

Applicability of the wide-band limit in DFT-based molecular transport calculations.

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a particularly efficient choice. In this paper, we investigate ...

The dark side of evidence-based medicine.

the role of task-based techniques on the acquisition of english language structures by the intermediate efl students

this study examines the effetivenss of task-based activities in helping students learn english language structures for a better communication. initially, a michigan test was administered to the two groups of 52 students majoring in english at the allameh ghotb -e- ravandi university to ensure their homogeneity. the students scores on the grammar part of this test were also regarded as their pre...