Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems
نویسندگان
چکیده
منابع مشابه
Density Functional Theory and f-electron systems: relativity and exchange-correlation functionals
Density Functional Theory (DFT) based calculations constitute an increasingly important part of materials investigations in chemistry and physics. The wide use is a testament to the efficiency of DFT calculations to give sufficiently accurate information for large classes of systems. However, for materials containing heavier elements, specifically elements with f-electrons, the accuracy goes do...
متن کاملIntroduction to Density Functional Theory and Exchange-Correlation Energy Functionals
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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15 صفحه اولAssessment of exchange correlation functionals
We have examined the predictions of many of the generalised gradient approximation, and hybrid functionals, which are presently in the literature. Specifically we have looked at energetics and structures for two molecular sets, one with 93 systems and one with 147 systems. We find that recently developed functionals with more adjustable parameters give improved predictions when compared with le...
متن کاملProperties of short-range and long-range correlation energy density functionals from electron-electron coalescence
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the ele...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4950845