Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Pt$_{2}$, Au$_{2}$, TlF, and Bi$_{2}$Se$_{3}$ indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.Comment: 31 pages, 5 figure

Cycle-Consistent Deep Generative Hashing for Cross-Modal Retrieval

In this paper, we propose a novel deep generative approach to cross-modal retrieval to learn hash functions in the absence of paired training samples through the cycle consistency loss. Our proposed approach employs adversarial training scheme to lean a couple of hash functions enabling translation between modalities while assuming the underlying semantic relationship. To induce the hash codes with semantics to the input-output pair, cycle consistency loss is further proposed upon the adversarial training to strengthen the correlations between inputs and corresponding outputs. Our approach is generative to learn hash functions such that the learned hash codes can maximally correlate each input-output correspondence, meanwhile can also regenerate the inputs so as to minimize the information loss. The learning to hash embedding is thus performed to jointly optimize the parameters of the hash functions across modalities as well as the associated generative models. Extensive experiments on a variety of large-scale cross-modal data sets demonstrate that our proposed method achieves better retrieval results than the state-of-the-arts.Comment: To appeared on IEEE Trans. Image Processing. arXiv admin note: text overlap with arXiv:1703.10593 by other author