
arXiv: 1409.5666
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits non-local dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.
4 figures
Chemical Physics (physics.chem-ph), Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences
Chemical Physics (physics.chem-ph), Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 16 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
