OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources

We have proposed, for the first time, an OpenCL implementation for the all-electron density-functional perturbation theory (DFPT) calculations in FHI-aims, which can effectively compute all its time-consuming simulation stages, i.e., the real-space integration of the response density, the Poisson solver for the calculation of the electrostatic potential, and the response Hamiltonian matrix, by utilizing various heterogeneous accelerators. Furthermore, to fully exploit the massively parallel computing capabilities, we have performed a series of general-purpose graphics processing unit (GPGPU)-targeted optimizations that significantly improved the execution efficiency by reducing register requirements, branch divergence, and memory transactions. Evaluations on the Sugon supercomputer have shown that notable speedups can be achieved across various materials

Co-Deletion of Chromosome 1p/19q and IDH1/2 Mutation in Glioma Subsets of Brain Tumors in Chinese Patients

OBJECTIVE: To characterize co-deletion of chromosome 1p/19q and IDH1/2 mutation in Chinese brain tumor patients and to assess their associations with clinical features. METHODS: In a series of 528 patients with gliomas, pathological and radiological materials were reviewed. Pathological constituents of tumor subsets, incidences of 1p/19q co-deletion and IDH1/2 mutation in gliomas by regions and sides in the brain were analyzed. RESULTS: Overall, 1p and 19q was detected in 339 patients by FISH method while the sequence of IDH1/2 was determined in 280 patients. Gliomas of frontal, temporal and insular origin had significantly different pathological constituents of tumor subsets (P<0.001). Gliomas of frontal origin had significantly higher incidence of 1p/19q co-deletion (50.4%) and IDH1/2 mutation (73.5%) than those of non-frontal origin (27.0% and 48.5%, respectively) (P<0.001), while gliomas of temporal origin had significantly lower incidence of 1p/19q co-deletion (23.9%) and IDH1/2 mutation (41.7%) than those of non-temporal origin (39.9% and 63.2%, respectively) (P = 0.013 and P = 0.003, respectively). Subgroup analysis confirmed these findings in oligoastrocytic and oligodendroglial tumors, respectively. Although the difference of 1p/19q co-deletion was not statistically significant in temporal oligodendroglial tumors, the trend was marginally significant (P = 0.082). However, gliomas from different sides of the brain did not show significant different pathological constituents, incidences of 1p/19q co-deletion or IDH1/2 mutation. CONCLUSION: Preferential distribution of pathological subsets, 1p/19q co-deletion and IDH1/2 mutation were confirmed in some brain regions in Chinese glioma patients, implying their distinctive tumor genesis and predictive value for prognosis

Data

The rar file contains the original data of Figure 1 to Figure 6, and Figure S1 to Figure S6

Data from: Facile synthesis of NiCo2S4/CNTs nanocomposites for high-performance supercapacitors

Herein, porous NiCo2S4/CNTs nanocomposites were synthesized via a simple hydrothermal method followed by the sulfurization process using different sulfide sources. By comparing two different sulfur sources, the samples using thioacetamide as sulfide source delivered more remarkable electrochemical performance with a high specific capacitance of 1765 F/g at 1 A/g and an admirable cycling stability with capacitance retention of 71.7% at a high current density of 10 A/g after 5000 cycles in 2 M KOH aqueous electrolyte. Furthermore, an asymmetric supercapacitor (ASC) device was successfully fabricated with the NiCo2S4/CNTs electrode as the positive electrode and graphene as the negative electrode. The device provided a maximum energy density of 29.44 Wh/kg at a power density of 812 W/kg. Even at a high power density of 8006 W/kg, the energy density still reaches 16.68 Wh/kg. Moreover, the ASC presents 89.8% specific capacitance retention after 5000 cycles at 5 A/g. These results reveal its great potential for supercapacitors in electrochemical energy storage field

Revising the Observation Satellite Scheduling Problem Based on Deep Reinforcement Learning

Earth observation satellite task scheduling research plays a key role in space-based remote sensing services. An effective task scheduling strategy can maximize the utilization of satellite resources and obtain larger objective observation profits. In this paper, inspired by the success of deep reinforcement learning in optimization domains, the deep deterministic policy gradient algorithm is adopted to solve a time-continuous satellite task scheduling problem. Moreover, an improved graph-based minimum clique partition algorithm is proposed for preprocessing in the task clustering phase by considering the maximum task priority and the minimum observation slewing angle under constraint conditions. Experimental simulation results demonstrate that the deep reinforcement learning-based task scheduling method is feasible and performs much better than traditional metaheuristic optimization algorithms, especially in large-scale problems

Novel multiferroicity in orthorhombic SmCrO3

This paper reports the ferroelectricity in antiferromagnetic SmCrO3 with a reasonably large value of spontaneous electric polarization (70 μC/cm2 mC cm−2 at 50 K) based on the measurement of pyroelectric current. The experimental results showed that the temperature of the onset of polar order was evidently higher (about 220 K) than the Neel temperature (TN =197 K) in the magnetodielectric studies. The calculated magnetodielectric effect (MDE) value was explicitly negative with maximum | MDE | values of about 3.6% around 230 K. The absence of a convincing signature in MDE at antiferromagnetic ordering temperature TN indicated the absence of magnetoelectric coupling around this temperature regime. The results further confirmed that the onset of polar order can be attributed to the structural distortion, rather than the canted noncollinear magnetic structure

Photothermally responsive icariin and carbon nanofiber modified hydrogels for the treatment of periodontitis

Introduction: Periodontitis is a chronic inflammatory disease brought on by various bacteria, and effective antibacterial, anti-inflammatory and alveolar bone regeneration are the main goals of treating periodontal disease.Methods: In the current work, we employed Icariin (ICA) into a hydrogel modified with carbon nanofiber (CNF) to create a multifunctional composite nanoplatform. The composite was activated in the near infrared (NIR) to treat periodontitis.Results: The antibacterial results showed that the ICA+CNF@H showed 94.2% and 91.7% clearance of S. aureus and E. coli, respectively, under NIR irradiation. In vitro experiments showed that NIR-irradiated composites suppressed inflammatory factor (IL-6) and ROS expression and up-regulated the performance of anti-inflammatory factor (IL-10) in RAW264.7 cells. At the same time, the composites promoted the production of osteogenic factors in BMSCs, with an approximately 3-fold increase in alkaline phosphatase activity after 7 days and an approximately 2-fold increase in the rate of extracellular matrix mineralization after 21 days. In vivo tests showed that the alveolar bone height was clearly greater in the ICA+CNF@H (NIR) group compared to the periodontitis group.Discussion: In conclusion, ICA+CNF@H under NIR irradiation achieved a synergistic effect of antibacterial, anti-inflammatory, reduction of reactive oxygen species and promotion of osteogenesis, offering a novel approach for treating periodontitis