We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we rst derive an expression for the gradient of this functional under the constraint that the orbitals be orthogonal and show that previously given expressions do not correctly incorporate this constraint...

In latent Dirichlet allocation (LDA), topics are multinomial distributions over the entire vocabulary. However, the vocabulary usually contains many words that are not relevant in forming the topics. We adopt a variable selection method widely used in statistical modeling as a dimension reduction tool and combine it with LDA. In this variable selection model for LDA (vsLDA), topics are multinom...

We calculate the electronic structure of several atoms and small molecules by direct minimization of the self-interaction-corrected–local-density-approximation ~SIC-LDA! functional. To do this, we first derive an expression for the gradient of this functional under the constraint that the orbitals be orthogonal and then show that previously given expressions do not correctly incorporate this co...

To clarify the pathophysiology of left displaced abomasum (LDA), beef cattle fed high-starch diets were examined. The abomasal pH in beef cattle with LDA was lower than that in non-LDA reference animals (data from beef cattle at an abattoir), suggesting that it facilitated acidity. Bacteriological examinations of the abomasal fluid in cattle with LDA revealed the presence of Pseudomonas spp., C...

We found that the conventional model of orbital-ordering of 3x(2)-r(2)/3y(2)-r(2) type in the e(g) states of La0.5Sr1.5MnO4 is incompatible with measurements of linear dichroism in the Mn 2p-edge x-ray absorption, whereas these e(g) states exhibit predominantly cross-type orbital ordering of x(2)-z(2)/y(2)-z(2). LDA+U band-structure calculations reveal that such a cross-type orbital-ordering re...

Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending some earlier observations for an isotropic interaction, the anisotropies are examined more fully and related to use with the local density (LDA) or local spin d...

Abstract The electronic characteristics and magnetism of nitrogen passivated armchair ZnO nanoribbons (NA8ZnONRs) by applying an electric field were analyzed using the DFT method at LDA+U level. outcomes suggest that intrinsic (A8ZnONRs) are nonmagnetic semiconductors. After passivation, NA8ZnONRs display ferromagnetism, whose (3.21 μB) primarily derives from spin polarization p orbital electro...

The strength and effect of Coulomb correlations in the (superconducting when hydrated) x ≈1/3 regime of NaxCoO2 have been evaluated using the correlated band theory LDA+U method. Our results, neglecting quantum fluctuations, are: (1) there is a critical Uc = 3 eV, above which charge ordering occurs at x=1/3, (2) in this charge-ordered state, antiferromagnetic coupling is favored over ferromagne...

Atomic hydrogen diffuses in semiconductor lattices and binds to impurities by forming complexes that can lead to a full neutralization of the impurity effects. In the present paper, the structural, vibrational, electronic and magnetic properties of complexes formed by H in the MnxGa1−xAs (x=0.03) dilute magnetic semiconductor have been investigated by using first-principles DFT-LSD and LDA+U th...

Linear Discriminant Analysis (LDA) technique is an important and well-developed area of image recognition and to date many linear discrimination methods have been put forward. Despite these efforts, there persist in the traditional LDA some weaknesses. In this paper, we propose a new LDA-based method called Block LDA (BLDA) that can outperform the traditional Linear Dicriminant Analysis (LDA) m...