Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

Kim, Yong Hoon; Städele, M.; Martin, Richard M.

doi:10.1103/physreva.60.3633

Cited by 51 publications

(37 citation statements)

References 42 publications

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“…37 This has been recently explored by several groups. [38][39][40] When applied to extended systems the SIC method demands considerable additional computational overheads over standard LDA. Thus for a long time it has not encountered the favor of the general solid-state community.…”

Section: ͑13͒mentioning

confidence: 99%

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids

et al. 2007

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We present an atomic-orbital-based approximate scheme for self-interaction correction ͑SIC͒ to the localdensity approximation ͑LDA͒ of density-functional theory. The method, based on the idea of Filippetti and Spaldin ͓Phys. Rev. B 67, 125109 ͑2003͔͒, is implemented in a code using localized numerical atomic-orbital basis sets and is now suitable for both molecules and extended solids. After deriving the fundamental equations as a nonvariational approximation of the self-consistent SIC theory, we present results for a wide range of molecules and insulators. In particular, we investigate the effect of re-scaling the self-interaction correction and we establish a link with the existing atomiclike corrective scheme LDA+ U. We find that when no re-scaling is applied, i.e., when we consider the entire atomic correction, the Kohn-Sham highest occupied molecular orbital ͑HOMO͒ eigenvalue is a rather good approximation to the experimental ionization potential for molecules. Similarly the HOMO eigenvalues of negatively charged molecules reproduce closely the molecular affinities. In contrast a re-scaling of about 50% is necessary to reproduce insulator band gaps in solids, which otherwise are largely overestimated. The method therefore represents a Kohn-Sham based single-particle theory and offers good prospects for applications where the actual position of the Kohn-Sham eigenvalues is important, such as quantum transport.

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Section: ͑13͒mentioning

confidence: 99%

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids

et al. 2007

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“…10 In recent years, also PP calculations with the exact exchange energy functional E x of DFT have been performed. [11][12][13][14] The exact E x ,…”

Section: Introductionmentioning

confidence: 99%

Role of the core-valence interaction for pseudopotential calculations with exact exchange

et al. 2001

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Standard normconserving pseudopotentials for the exact exchange energy functional of density functional theory exhibit a spurious long-range structure induced by the core-valence interaction. In this contribution the origin of this structure and its implications for the description of atoms, molecules, and solids is analyzed in detail. It is found that bond distances and energies obtained can be seriously in error, in particular for solids. Based on this analysis a parameter-free, self-consistent scheme for the elimination of the spurious feature is suggested. The resulting pseudopotentials predict binding properties of molecules and solids which, on average, are more accurate than those obtained with the corresponding local density approximation pseudopotentials.

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“…Using the OEP method was described in the literature for transforming the nonlocal exact exchange operator (49) per se* into the local and multiplicative potential as applied to finite systems in both the KLI [48,78,[101][102][103][104] and CEDA-LHF [15,94,105] approximations. For transforming the exact exchange operator within the nonlocal hybrid potential (48), using the OEP method was described in the form of the CEDA-LHF approximation [106][107][108][109][110][111] and in the form of a decomposition into the basis functions [112,113].…”

Section: Optimized Effective Potential Methods (Oep)mentioning

confidence: 99%

Hybrid exchange correlation functionals and potentials: Concept elaboration

Arbuznikov

2007

J Struct Chem

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Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

Cited by 51 publications

References 42 publications

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids

Role of the core-valence interaction for pseudopotential calculations with exact exchange

Hybrid exchange correlation functionals and potentials: Concept elaboration

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