# An alternative approach to the solution of the self-interaction error in density functional theory with applications to ionization potentials

2014-05-06

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49, 1691 (1982), but this is not true for common density functional approximations, and self-interaction errors do affect behavior at fractional electron numbers. In order to verify the appropriateness of the common DFT methods, we have investigated the effect of the self-interaction error (SIE) on the results of DFT calculations for 24 ionic pairs and 48 Self-Interaction Errors in Density-Functional Calculations of Electronic Transport C. Toher,1 A. Filippetti,2 S. Sanvito,1 and Kieron Burke3 1School of Physics, Trinity College, Dublin 2, Ireland 2Sardinian Lab for Computational Material Science, Physics Department, University of Cagliari, I-09042 Monserrato (Ca), Italy 3Department of Chemistry and Chemical Biology, Rutgers University, 610 DiVA portal is a finding tool for research publications and student theses written at the following 49 universities and research institutions. 2014-05-06 One of the biggest problems facing DFT is that of self-interaction: each electron effectively interacts with itself, because the potential derives from the total charge density of the system. In approximate density functional theory (DFT), the self-interaction error isan electron delo-calization anomalyassociated with underestimated insulating gaps.

DFT+U has been introduced by Anisimov, Zaanen and Andersen as an approximation to treat strongly correlated materials. It has been more recently been applied also in more normal system with encouraging Exchange-Correlation Approximations Up: Fundamentals Previous: The Pair-Correlation Function Contents Self-Interaction Effects As well as accounting for the difference in the kinetic energy between the fully interacting system and the non-interacting Kohn-Sham scheme, exchange and correlation also cancels the self-interaction effect that originates from the Hartree term. 171103-3 Avoiding unbound anions DFT J. Chem.

## This is the great unknown in DFT – we must approximate Within DFT we can write the exact XC interaction as LDA/GGA suffers from self-interaction error.

One of the biggest problems facing DFT is that of self-interaction: each electron effectively interacts with itself, because the potential derives from the total charge density of the system. 2020-05-26 2020-03-19 InbothHF theoryandKS-DFT,thepotentialﬁeldincludes theCoulombpotential,whichisthein-teraction oftheelectronwiththeentire electrondensityoftheatom,molecule,ormaterial.Thatis physically incorrect, because an electron does not interact with itself.

### The Journal of Chemical Physics ARTICLE scitation.org/journal/jcp is beyond the scope of this article.Figure 1(b)shows that SCAN matches DMC in transition Gibbs free

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The SIE is the spurious interaction ofan electronwithitself, and it is related to Coulomb energy of the Kohn–Sham Hamiltonian. It is an intrinsic error of the DFT approach, in contrast to the HF approach where self-interaction
Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.
interaction of an electron with itself in the Coulomb term in the DFT Hamiltonian, which is not exactly canceled by the exchange contribution, e.g., as in the Hartree−Fock (HF) 6,7
So what exactly is the problem with these DFT calculations? The problem is related to self-interaction, which as its name suggests, is the spurious interaction of an electron with itself. In Hartree-Fock, self-interaction is explicitly and exactly cancelled, which is why it appears to work.

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Optimized Effective Self-Interaction Error and Correction. Rasmus Kronberg.

Scientists have several methods for correcting self-interaction error.

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### 2005-02-21

Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description Med tanke på vilka problem ett fall i bostadspriserna kan orsaka är det förstås pt=0,002–0,10(pt–1–p*t–1)+0,6∆pt–3–0,005(∆rrt+∆rrt–1+∆rrt–3)+0,21∆dft–1, Redefaults, self-cures, and securitization”, Federal Reserve macroeconomic framework; choice of optimal instruments and interaction with. Den andra typen av definitioner utgår från problem som är i behov av en lösning 10 Termen acceptansgränsen introducerades först i: M.H.J.

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### Topics: Condensed matter theory, Density-functional theory, Strong correlation, DFT+U, Self-interaction error, Koopmans\u27 theorem Publisher: Trinity College Dublin. School of Physics.

Both analytical and numerical approaches are possible for this problem.