DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. It minimizes the number of degrees of freedom required to represent the solution to the Kohn-Sham problem for a desired level of accuracy. In particular, DGDFT can reach the planewave accuracy with far fewer numbers of degrees of freedom. By using the pole expansion and selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of two-dimensional (2D) phosphorene systems with 3,500-14,000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.Comment: 13 pages, 8 figures in J. Chem. Phys. 2015. arXiv admin note: text overlap with arXiv:1501.0503

Electron Flavored Dark Matter

In this paper we investigate the phenomenology of the electron flavored Dirac dark matter with two types of portal interactions. We analyze constraints from the electron magnetic moment anomaly, LHC searches of singly charged scalar, dark matter relic abundance as well as direct and indirect detections. Our study shows that the available parameter space is quite constrained, but there are parameter space that is compatible with the current data. We further show that the DAMPE cosmic ray electron excess, which indicates cosmic ray excess at around 1.5 TeV, can be interpreted as the annihilation of dark matter into electron positron pairs in this model.Comment: 6 pages, 5 figure