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Property Testing and its connection to Learning and Approximation
"... We study the question of determining whether an unknown function has a particular property or is fflfar from any function with that property. A property testing algorithm is given a sample of the value of the function on instances drawn according to some distribution, and possibly may query the fun ..."
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the function on instances of its choice. First, we establish some connections between property testing and problems in learning theory. Next, we focus on testing graph properties, and devise algorithms to test whether a graph has properties such as being kcolorable or having a aeclique (clique of density ae
Effect of selfinteraction correction
, 1994
"... A density functional study of the simplest hydrogen abstraction reaction. ..."
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A density functional study of the simplest hydrogen abstraction reaction.
APPLICATIONS OF SELFINTERACTION CORRECTIONS TO LOCALIZED STATES IN SOLIDS
"... The localspindensity (LSD) approximation to density functional theory provides a simple and rather successful scheme for describing many interacting electrons in a solid [1]. There exist, however, important cases where electron correlations are too strong to be properly treated within LSD. One pro ..."
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The localspindensity (LSD) approximation to density functional theory provides a simple and rather successful scheme for describing many interacting electrons in a solid [1]. There exist, however, important cases where electron correlations are too strong to be properly treated within LSD. One
Selfinteraction corrected density functional calculations of molecular Rydberg states
"... A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including PerdewZunger selfinteraction correction and an optimized effective potential. ..."
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A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including PerdewZunger selfinteraction correction and an optimized effective potential
Atomic selfinteraction correction for molecules and solids
, 2008
"... We present an atomic orbital based approximate scheme for selfinteraction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [[1] Phys. Rev. B 67, 125109 (2003)], is implemented in a code using localized numerica ..."
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We present an atomic orbital based approximate scheme for selfinteraction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [[1] Phys. Rev. B 67, 125109 (2003)], is implemented in a code using localized
Two Avenues to SelfInteraction Correction within KohnSham Theory: Unitary Invariance is the Shortcut
, 2008
"... The most widelyused density functionals for the exchangecorrelation energy are inexact for oneelectron systems. Their selfinteraction errors can be severe in some applications. The problem is not only to correct the selfinteraction error, but to do so in a way that will not violate sizeconsist ..."
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consistency and will not go outside the standard KohnSham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the PerdewZunger selfinteraction correction (whose performance for molecules is briefly summarized) and then for the more modern selfinteraction
5 SCIENTIFIC HIGHLIGHT OF THE MONTH SelfInteraction Correction in Density Functional Theory: The Road Less Traveled
"... Two roads diverged in a yellow wood, And sorry I could not travel both And be one traveler, long I stood And looked down one as far as I could To where it bent in the undergrowth... Robert Frost, The Road Not Taken, 1920 The 30th anniversary of the PerdewZunger paper on the selfinteraction correct ..."
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, magnetism and excited states. Here we present some highlights from SelfInteraction Correction: State of the Art and New Directions. 1 Introduction and
www.electroactmater.com Selfinteraction Correction in Density Functional Theory of Multiferroic Double
"... ABSTRACT: Structural, electronic and optical properties of multiferroic Bi2FeCrO6 have been investigated using corrected density functional theorylocal density approximation plus effective correlation energy Ueff (DFTLDA+Ueff) method in the pseudopotential frame. The optimized structure of Bi2FeCr ..."
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ABSTRACT: Structural, electronic and optical properties of multiferroic Bi2FeCrO6 have been investigated using corrected density functional theorylocal density approximation plus effective correlation energy Ueff (DFTLDA+Ueff) method in the pseudopotential frame. The optimized structure of Bi2Fe
Regular article Inclusion of exact exchange for selfinteraction corrected H 3 density functional potential energy surface
, 1997
"... Abstract. The e€ect of the inclusion of the exact exchange into selfinteraction corrected generalized gradient approximation density functional theory (GGADFT) for the simplest hydrogen abstraction reaction, H + H2 ® H3 ® H2 + H, is presented using a triplezeta augmented 6311++G(d,3pd) basis set ..."
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Abstract. The e€ect of the inclusion of the exact exchange into selfinteraction corrected generalized gradient approximation density functional theory (GGADFT) for the simplest hydrogen abstraction reaction, H + H2 ® H3 ® H2 + H, is presented using a triplezeta augmented 6311++G(d,3pd) basis
Results 1  10
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2,252