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2,252
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 ffl-far 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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Cited by 475 (67 self)
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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 k-colorable or having a ae-clique (clique of density ae
Effect of self-interaction 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 SELF-INTERACTION CORRECTIONS TO LOCALIZED STATES IN SOLIDS
"... The local-spin-density (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 local-spin-density (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
Self-interaction 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 Perdew-Zunger self-interaction 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 Perdew-Zunger self-interaction correction and an optimized effective potential
Atomic self-interaction correction for molecules and solids
, 2008
"... We present an atomic orbital based approximate scheme for self-interaction 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 self-interaction 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 Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
, 2008
"... The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consist ..."
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-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction
5 SCIENTIFIC HIGHLIGHT OF THE MONTH Self-Interaction 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 Perdew-Zunger paper on the self-interaction correct ..."
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, magnetism and excited states. Here we present some highlights from Self-Interaction Correction: State of the Art and New Directions. 1 Introduction and
www.electroactmater.com Self-interaction Correction in Density Functional Theory of Multiferroic Double
"... ABSTRACT: Structural, electronic and optical properties of multiferroic Bi2FeCrO6 have been investigated using corrected density functional theory-local density approximation plus effective correlation energy Ueff (DFT-LDA+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 theory-local density approximation plus effective correlation energy Ueff (DFT-LDA+Ueff) method in the pseudopotential frame. The optimized structure of Bi2Fe
Regular article Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface
, 1997
"... Abstract. The e€ect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H2 ® H3 ® H2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis set ..."
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Abstract. The e€ect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H2 ® H3 ® H2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis
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