Journal
PHYSICAL REVIEW RESEARCH
Volume 1, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevResearch.1.033082
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Funding
- Elite Study Program Biological Physics of the Elite Network of Bavaria
- German-Israeli Foundation for Scientific Research and Development
- Bavarian State Ministry of Science, Research, and the Arts
- Bavarian Polymer Institute
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The proper description of step structures in the exchange correlation potential, of charge localization, and a reasonable prediction of band gaps have been long-standing, serious challenges for semilocal density functionals. In practice, obtaining all of these properties from the functional derivative of an energy functional was possible only at the price of incorporating exact exchange. We here show that they can be achieved at significantly lower, semilocal computational expense by using kinetic-energy density-dependent functionals. The key to obtaining these features is a functional construction strategy that focuses on the derivative discontinuity and the density response.
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