Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A central issue for large-scale calculations, however, is the computation of the electron density (and subsequently, ground state properties) from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials simulations in a discontinuous Galerkin framework. We describe how the subspace filtering steps can be performed in an efficient and scalable manner using a two-dimensional parallelization scheme, thanks to the orthogonality of the DG basis set and block-sparse structure of the DG Hamiltonian matrix. The on-the-fly nature of the ALBs requires additional care in carrying out the subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI approach in calculations of large-scale two-dimensional graphene sheets and bulk three-dimensional lithium-ion electrolyte systems. Employing 55,296 computational cores, the time per self-consistent field iteration for a sample of the bulk 3D electrolyte containing 8,586 atoms is 90 seconds, and the time for a graphene sheet containing 11,520 atoms is 75 seconds.Comment: Submitted to The Journal of Chemical Physic

3D tumor localization through real-time volumetric x-ray imaging for lung cancer radiotherapy

Recently we have developed an algorithm for reconstructing volumetric images and extracting 3D tumor motion information from a single x-ray projection. We have demonstrated its feasibility using a digital respiratory phantom with regular breathing patterns. In this work, we present a detailed description and a comprehensive evaluation of the improved algorithm. The algorithm was improved by incorporating respiratory motion prediction. The accuracy and efficiency were then evaluated on 1) a digital respiratory phantom, 2) a physical respiratory phantom, and 3) five lung cancer patients. These evaluation cases include both regular and irregular breathing patterns that are different from the training dataset. For the digital respiratory phantom with regular and irregular breathing, the average 3D tumor localization error is less than 1 mm. On an NVIDIA Tesla C1060 GPU card, the average computation time for 3D tumor localization from each projection ranges between 0.19 and 0.26 seconds, for both regular and irregular breathing, which is about a 10% improvement over previously reported results. For the physical respiratory phantom, an average tumor localization error below 1 mm was achieved with an average computation time of 0.13 and 0.16 seconds on the same GPU card, for regular and irregular breathing, respectively. For the five lung cancer patients, the average tumor localization error is below 2 mm in both the axial and tangential directions. The average computation time on the same GPU card ranges between 0.26 and 0.34 seconds

GPU-based Fast Low-dose Cone Beam CT Reconstruction via Total Variation

Cone-beam CT (CBCT) has been widely used in image guided radiation therapy (IGRT) to acquire updated volumetric anatomical information before treatment fractions for accurate patient alignment purpose. However, the excessive x-ray imaging dose from serial CBCT scans raises a clinical concern in most IGRT procedures. The excessive imaging dose can be effectively reduced by reducing the number of x-ray projections and/or lowering mAs levels in a CBCT scan. The goal of this work is to develop a fast GPU-based algorithm to reconstruct high quality CBCT images from undersampled and noisy projection data so as to lower the imaging dose. The CBCT is reconstructed by minimizing an energy functional consisting of a data fidelity term and a total variation regularization term. We developed a GPU-friendly version of the forward-backward splitting algorithm to solve this model. A multi-grid technique is also employed. We test our CBCT reconstruction algorithm on a digital NCAT phantom and a head-and-neck patient case. The performance under low mAs is also validated using a physical Catphan phantom and a head-and-neck Rando phantom. It is found that 40 x-ray projections are sufficient to reconstruct CBCT images with satisfactory quality for IGRT patient alignment purpose. Phantom experiments indicated that CBCT images can be successfully reconstructed with our algorithm under as low as 0.1 mAs/projection level. Comparing with currently widely used full-fan head-and-neck scanning protocol of about 360 projections with 0.4 mAs/projection, it is estimated that an overall 36 times dose reduction has been achieved with our algorithm. Moreover, the reconstruction time is about 130 sec on an NVIDIA Tesla C1060 GPU card, which is estimated ~100 times faster than similar iterative reconstruction approaches.Comment: 20 pages, 10 figures, Paper was revised and more testing cases were added

Ultrafast Hole Trapping and Relaxation Dynamics in p-Type CuS Nanodisks

CuS nanocrystals are potential materials for developing low-cost solar energy conversion devices. Understanding the underlying dynamics of photoinduced carriers in CuS nanocrystals is essential to improve their performance in these devices. In this work, we investigated the photoinduced hole dynamics in CuS nanodisks (NDs) using the combination of transient optical (OTA) and X-ray (XTA) absorption spectroscopy. OTA results show that the broad transient absorption in the visible region is attributed to the photoinduced hot and trapped holes. The hole trapping process occurs on a subpicosecond time scale, followed by carrier recombination (~100 ps). The nature of the hole trapping sites, revealed by XTA, is characteristic of S or organic ligands on the surface of CuS NDs. These results not only suggest the possibility to control the hole dynamics by tuning the surface chemistry of CuS but also represent the first time observation of hole dynamics in semiconductor nanocrystals using XTA

MicroRNA-483 amelioration of experimental pulmonary hypertension.

Endothelial dysfunction is critically involved in the pathogenesis of pulmonary arterial hypertension (PAH) and that exogenously administered microRNA may be of therapeutic benefit. Lower levels of miR-483 were found in serum from patients with idiopathic pulmonary arterial hypertension (IPAH), particularly those with more severe disease. RNA-seq and bioinformatics analyses showed that miR-483 targets several PAH-related genes, including transforming growth factor-β (TGF-β), TGF-β receptor 2 (TGFBR2), β-catenin, connective tissue growth factor (CTGF), interleukin-1β (IL-1β), and endothelin-1 (ET-1). Overexpression of miR-483 in ECs inhibited inflammatory and fibrogenic responses, revealed by the decreased expression of TGF-β, TGFBR2, β-catenin, CTGF, IL-1β, and ET-1. In contrast, inhibition of miR-483 increased these genes in ECs. Rats with EC-specific miR-483 overexpression exhibited ameliorated pulmonary hypertension (PH) and reduced right ventricular hypertrophy on challenge with monocrotaline (MCT) or Sugen + hypoxia. A reversal effect was observed in rats that received MCT with inhaled lentivirus overexpressing miR-483. These results indicate that PAH is associated with a reduced level of miR-483 and that miR-483 might reduce experimental PH by inhibition of multiple adverse responses

New Yellow Ba\u3csub\u3e0.93\u3c/sub\u3eEu\u3csub\u3e0.07\u3c/sub\u3eAl\u3csub\u3e2\u3c/sub\u3eO\u3csub\u3e4\u3c/sub\u3e

Phosphor-converted white light-emitting diodes for indoor illumination need to be warm-white (i.e., correlated color temperature \u3c4000 \u3eK) with good color rendition (i.e., color rendering index \u3e80). However, no single-phosphor, single-emitting-center-converted white light-emitting diodes can simultaneously satisfy the color temperature and rendition requirements due to the lack of sufficient red spectral component in the phosphors’ emission spectrum. Here, we report a new yellow Ba0.93Eu0.07Al2O4phosphor that has a new orthorhombic lattice structure and exhibits a broad yellow photoluminescence band with sufficient red spectral component. Warm-white emissions with correlated color temperature 80 were readily achieved when combining the Ba0.93Eu0.07Al2O4 phosphor with a blue light-emitting diode (440–470 nm). This study demonstrates that warm-white light-emitting diodes with high color rendition (i.e., color rendering index \u3e80) can be achieved based on single-phosphor, single-emitting-center conversion

Fully gapped topological surface states in Bi2_2Se3_3 films induced by a d-wave high-temperature superconductor

Topological insulators are a new class of materials, that exhibit robust gapless surface states protected by time-reversal symmetry. The interplay between such symmetry-protected topological surface states and symmetry-broken states (e.g. superconductivity) provides a platform for exploring novel quantum phenomena and new functionalities, such as 1D chiral or helical gapless Majorana fermions, and Majorana zero modes which may find application in fault-tolerant quantum computation. Inducing superconductivity on topological surface states is a prerequisite for their experimental realization. Here by growing high quality topological insulator Bi$_2$Se$_3$ films on a d-wave superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ using molecular beam epitaxy, we are able to induce high temperature superconductivity on the surface states of Bi$_2$Se$_3$ films with a large pairing gap up to 15 meV. Interestingly, distinct from the d-wave pairing of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$, the proximity-induced gap on the surface states is nearly isotropic and consistent with predominant s-wave pairing as revealed by angle-resolved photoemission spectroscopy. Our work could provide a critical step toward the realization of the long sought-after Majorana zero modes.Comment: Nature Physics, DOI:10.1038/nphys274

Manipulating Multiple Order Parameters via Oxygen Vacancies: The case of Eu0.5Ba0.5TiO3-{\delta}

Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations and their impact on mainly one order parameter. Here we reveal a new mechanism for tuning both magnetism and ferroelectricity simultaneously by using VO. Combined experimental and density-functional theory studies of Eu0.5Ba0.5TiO3-{\delta}, we demonstrate that oxygen vacancies create Ti3+ 3d1 defect states, mediating the ferromagnetic coupling between the localized Eu 4f7 spins, and increase an off-center displacement of Ti ions, enhancing the ferroelectric Curie temperature. The dual function of Ti sites also promises a magnetoelectric coupling in the Eu0.5Ba0.5TiO3-{\delta}.Comment: Accepted by Physical Review B, 201

Computational Fluid Dynamics Modeling of a Lithium/Thionyl Chloride Battery with Electrolyte Flow

A two-dimensional model is developed to simulate discharge of a lithium/thionyl chloride primary battery. As in earlier one-dimensional models, the model accounts for transport of species and charge, and electrode porosity variations and electrolyte flow induced by the volume reduction caused by electrochemical reactions. Numerical simulations are performed using a finite volume method of computational fluid dynamics. The predicted discharge curves for various temperatures show good agreement with published experimental data, and are essentially identical to results published for one-dimensional models. The detailed two-dimensional flow simulations show that the electrolyte is replenished from the cell head space predominantly through the separator into the front of the cathode during most parts of the discharge, especially for higher cell temperatures