Semilocal density functional approximations (DFAs) for the exchange-correlation energy suffer from self-interaction error, which is believed to be the cause of many of the failures of common DFAs, such as poor description of charge transfer and transition states of chemical reactions. The standard self-interaction correction (SIC) of Perdew and Zunger mends some of these failures but spoils suc...

Linear Discriminant Analysis (LDA) is a popular data-analytic tool for studying the class relationship between data points. A major disadvantage of LDA is that it fails to discover the local geometrical structure of the data manifold. In this paper, we introduce a novel linear algorithm for discriminant analysis, called Locality Sensitive Discriminant Analysis (LSDA). When there is no sufficien...

The ground-state properties of Fe, Co, and Ni are studied with the linearaugmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the local-spin-density approximation (LSDA) and the generalized gradient approximation (GGA) are in good agreement with those of all-electron calculations, respectively. The ...

A major challenge in scaling object detection is the difficulty of obtaining labeled images for large numbers of categories. Recently, deep convolutional neural networks (CNN) have emerged as clear winners on object classification benchmarks, in part due to training with 1.2M+ labeled classification images. Unfortunately, only a small fraction of those labels are available for the detection tas...

We consider the shape of the magnetic Compton profile (MCP), Jmag(pz), in La1.2Sr1.8Mn2O7 for momentum transfer pz along the [110] direction and the associated reciprocal form factor B(r) defined by taking the one-dimensional Fourier transform of Jmag(pz). B(r) is shown to contain a prominent dip at rz1 Å, where the minimum value Bmin of B(r) can be related to the occupancies of the eg orbitals...

We discuss the application of the local-spin-density approximation ~LSDA! and provide criteria to gauge the reliability of supercell models of a-Si:H and tetrahedral amorphous carbon (ta-C). We identify models of a-Si:H that exhibit a localization on dangling bond consistent with electron-spin-resonance ~ESR! experiments and show that a LSDA level description of the electron states is essential...

Spin polarized ab-initio calculations have been carried out to study the structural and electronic properties of REHg (RE = Ho and Er) intermetallic compounds in B2 crystal structure. The calculations have been performed by using both generalized gradient approximation (GGA) and local spin density approximation (LSDA). The calculated values of lattice constant (a0) for these compounds with GGA ...

Predicting protein-folding patterns is a challenge due to the complex structure of proteins. Many sequence encoding schemes have been proposed to extract the features of pro-tein sequences, and these features are often fused to form a new combined feature set so that it can contain various useful information. However, there usually has redundant information in the combined features. In this pap...

Linear Discriminant Analysis (LDA) is a popular data-analytic tool for studying the class relationship between data points. A major disadvantage of LDA is that it fails to discover the local geometrical structure of the data manifold. In this paper, we introduce a novel linear algorithm for discriminant analysis, called Locality Sensitive Discriminant Analysis (LSDA).When there is no sufficient...

Many of the transition metal oxides (i.e. oxide materials where metal ions contain d-electrons) exhibit high catalytic activity and are widely used in industrial applications. A recent discovery of the possibility of using U 3 O 8 for the catalytic destruction of a range of environment pollutants has stimulated research aimed at investigating the connection between the catalytic activity of tra...