# List of Publications

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37 This well-known problem leads to over-stabilization. To the best of our knowledge, only in two studies the effect of SIE on the IL calculations was investigated. 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 An approximate XC functional may violate either condition , or both and, accordingly, self-interaction corrections have to be introduced into DFT to obtain a SIE-free method. In this work, we use the SIC-DFT approach proposed by Perdew and Zunger [13] to correct the SIE for approximate exchange-correlation functionals orbital by orbital.

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With the LDA, self-interaction is not cancelled. The exact functional should have a piecewise linear behavior in the number of electrons Phys. Rev. Lett. 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.

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn–Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals.

## DANSK MUSIKFORSKNING ONLINE / SÆRNUMMER 2015

Phys. 134, 171103 (2011) TABLE I. Electronafﬁnities(EA)ofmoleculesandHOMOeigen-valuesofanionsintheG2-1setexcludingCN Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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In KS-DFT this cannot be done exactly because a local potential cannot exactly replace an integral operator.

This spurious self-interaction is exactly cancelled by the exchange term in some non-DFT methods, for example Hartree–Fock theory (discussed below), but it is only partially cancelled by LDA (or GGA) exchange. InbothHF theoryandKS-DFT,thepotentialﬁeldincludes theCoulombpotential,whichisthein-teraction oftheelectronwiththeentire electrondensityoftheatom,molecule,ormaterial.Thatis physically incorrect, because an electron does not interact with itself. In HF theory, the exchange potential cancels the self-interaction part of the Coulomb potential. All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules.

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Therefore, it is structured and also related to wave function and electron density ρ( r ) where this relationship has to be seen in dependence of the position of the reference electron. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. In DFT (LSDA) we add the exchange correlation energy to work out electron-electron interaction energy Exact exchange-correlation energy functional would cancel the self-interaction. The L (S)DA doesn't.

2005-02-21 · In many cases, these faults only depend on the approximate nature of the used functionals, which leads to the so-called self interaction (SI) error. This spurious effect arises from the interaction of an electron with itself, and it is related to Coulomb energy of the Kohn–Sham (KS) Hamiltonian which is not, in contrast to the Hartree–Fock approach, totally cancelled by the exchange contribution [2] , [9] . kinds of calculations, the self-inte raction error (SIE) plays a central role in electronic polarization.

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InbothHF theoryandKS-DFT,thepotentialﬁeldincludes theCoulombpotential,whichisthein-teraction oftheelectronwiththeentire electrondensityoftheatom,molecule,ormaterial.Thatis physically incorrect, because an electron does not interact with itself. In HF theory, the exchange potential cancels the self-interaction part of the Coulomb potential. The FLOSIC Center is one of several new Computational Chemical Sciences Centers funded by the U.S. Department of Energy. The Center’s research is aimed at developing improved first-principles methods for computationally modeling molecules and materials at the atomic level.