Core and repulsion integrals for lowdin orthogonalized atomic orbitals in pi-electron systems

Core and repulsion integrals for Lowdin orthogonalized atomic orbitals in pi-electron system

Scalable Sparse Subspace Clustering by Orthogonal Matching Pursuit

Subspace clustering methods based on $\ell_1$, $\ell_2$ or nuclear norm regularization have become very popular due to their simplicity, theoretical guarantees and empirical success. However, the choice of the regularizer can greatly impact both theory and practice. For instance, $\ell_1$ regularization is guaranteed to give a subspace-preserving affinity (i.e., there are no connections between points from different subspaces) under broad conditions (e.g., arbitrary subspaces and corrupted data). However, it requires solving a large scale convex optimization problem. On the other hand, $\ell_2$ and nuclear norm regularization provide efficient closed form solutions, but require very strong assumptions to guarantee a subspace-preserving affinity, e.g., independent subspaces and uncorrupted data. In this paper we study a subspace clustering method based on orthogonal matching pursuit. We show that the method is both computationally efficient and guaranteed to give a subspace-preserving affinity under broad conditions. Experiments on synthetic data verify our theoretical analysis, and applications in handwritten digit and face clustering show that our approach achieves the best trade off between accuracy and efficiency.Comment: 13 pages, 1 figure, 2 tables. Accepted to CVPR 2016 as an oral presentatio

Constrained Variation Method in Molecular Quantum Mechanics. Comparison of Different Approaches

Constrained variation method in molecular quantum mechanics and results for lithium hydrid

Provable Self-Representation Based Outlier Detection in a Union of Subspaces

Many computer vision tasks involve processing large amounts of data contaminated by outliers, which need to be detected and rejected. While outlier detection methods based on robust statistics have existed for decades, only recently have methods based on sparse and low-rank representation been developed along with guarantees of correct outlier detection when the inliers lie in one or more low-dimensional subspaces. This paper proposes a new outlier detection method that combines tools from sparse representation with random walks on a graph. By exploiting the property that data points can be expressed as sparse linear combinations of each other, we obtain an asymmetric affinity matrix among data points, which we use to construct a weighted directed graph. By defining a suitable Markov Chain from this graph, we establish a connection between inliers/outliers and essential/inessential states of the Markov chain, which allows us to detect outliers by using random walks. We provide a theoretical analysis that justifies the correctness of our method under geometric and connectivity assumptions. Experimental results on image databases demonstrate its superiority with respect to state-of-the-art sparse and low-rank outlier detection methods.Comment: 16 pages. CVPR 2017 spotlight oral presentatio

Series of Concentration-Induced Phase Transitions in Cholesterol/Phosphatidylcholine Mixtures

In lipid membranes, temperature-induced transition from gel-to-fluid phase increases the lateral diffusion of the lipid molecules by three orders of magnitude. In cell membranes, a similar phase change may trigger the communication between the membrane components. Here concentration-induced phase transition properties of our recently developed statistical mechanical model of cholesterol/phospholipid mixtures are investigated. A slight (<1%) decrease in the model parameter values, controlling the lateral interaction energies, reveals the existence of a series of first- or second-order phase transitions. By weakening the lateral interactions first, the proportion of the ordered (i.e., superlattice) phase (Areg) is slightly and continuously decreasing at every cholesterol mole fraction. Then sudden decreases in Areg appear at the 0.18–0.26 range of cholesterol mole fractions. We point out that the sudden changes in Areg represent first- or second-order concentration-induced phase transitions from fluid to superlattice and from superlattice to fluid phase. Sudden changes like these were detected in our previous experiments at 0.2, 0.222, and 0.25 sterol mole fractions in ergosterol/DMPC mixtures. By further decreasing the lateral interactions, the fluid phase will dominate throughout the 0.18–0.26 interval, whereas outside this interval sudden increases in Areg may appear. Lipid composition-induced phase transitions as specified here should have far more important biological implications than temperature- or pressure-induced phase transitions. This is the case because temperature and pressure in cell membranes are largely invariant under physiological conditions

Perturbation theory of constraints - Application to a lithium hydride calculation

Constraint perturbation calculations for ground state of lithium hydride molecul

Bounding the Greedy Strategy in Finite-Horizon String Optimization

We consider an optimization problem where the decision variable is a string of bounded length. For some time there has been an interest in bounding the performance of the greedy strategy for this problem. Here, we provide weakened sufficient conditions for the greedy strategy to be bounded by a factor of $(1-(1-1/K)^K)$, where $K$ is the optimization horizon length. Specifically, we introduce the notions of $K$-submodularity and $K$-GO-concavity, which together are sufficient for this bound to hold. By introducing a notion of \emph{curvature} $\eta\in(0,1]$, we prove an even tighter bound with the factor $(1/\eta)(1-e^{-\eta})$. Finally, we illustrate the strength of our results by considering two example applications. We show that our results provide weaker conditions on parameter values in these applications than in previous results.Comment: This paper has been accepted by 2015 IEEE CD