Publication Date:
2016-04-26
Description:
Author(s): M. J. P. Hodgson, J. D. Ramsden, and R. W. Godby The need for a reliable quantum description of the motion of interacting electrons in nanostructures is of ever-growing significance. The usual approximations for the exchange-correlation (xc) potential of density functional theory can prove inadequate, especially in the time-dependent regime and when correlation is strong. Spatial steps (and related features) in the xc potential, in particular, are known to be frequently crucial for the accurate description of electron densities, but present challenges for the common xc approximations. Using a variety of model systems, the authors exhibit the nature of these steps, and describe the principles that determine their properties, to inform the development of improved functionals. [Phys. Rev. B 93, 155146] Published Mon Apr 25, 2016
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
Permalink