Broadening of the derivative discontinuity in density functional theory
Literature Information
Publication Date
2011-07-27
DOI
10.1039/C1CP21247H
Impact Factor
3.676
Authors
P. Schmitteckert
View Original
Abstract
We clarify an important aspect of density functional theories, the broadening of the derivative discontinuity (DD) in a quantum system, with fluctuating particle number. Our focus is on a correlated model system, the single level quantum dot in the regime of the Coulomb blockade. We find that the DD-broadening is controlled by the small parameter Γ/U, where Γ is the level broadening due to contacting and U is a measure of the charging energy. Our analysis suggests that Kondoesque fluctuations have a tendency to increase the DD-broadening in our model by a factor of two.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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CAS Number:
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Molecular Formula:
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