Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0005781
Keywords
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Funding
- Leverhulme Trust [RPG-2016-005]
- project Advanced Materials and Devices - NSRF 2014-2020 [MIS 5002409]
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We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures that the density being inverted leads to a smooth KS potential with correct asymptotic behavior. We demonstrate the applicability of our method by inverting both local and non-local (Hartree-Fock and coupled cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.
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