TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA

The first principles study plays a very important role in developing new generation of materials, such as organic semiconductors and long polymer chains, as well as understanding of physical properties of nanoparticles , inorganic semiconductors and semiconductor alloys. In this work, we start from the Kohn-Sham one-particle equation Schr¨odinger equation and solve it by expanding its eigenfunctions in terms of the linear augmented-slater-type orbits(LASTO) under full potential with the exchange-correlation potential functional given by meta-generalized gradient approximation(mGGA). Our theoretical results were compared to WIEN2K’s, and good agreement was obtained. As the application, we apply TDDFT plus mGGA to calculate optical spectra for bulk solids. The result shows good agreement with experimental data. III-V ternary alloys AxB1−xC are promising materials for optoelectronic, high-speed electronic and microwave applications, such as infrared emitting diodes and detectors, high electron mobility transistors, heterojunction bipolar transistors, quantum-dot lasers, modulators and ultrafast switches. We adopted the TDDFT theory and the cluster averaging method to compute the spectra of III-V ternary alloys with arbitrary concentration x. We find great agreement between theoretical and experimental data. The success of this method is mainly because that we approximate the transition matrix elements by the LDA p-matrix elements via (mGGA) which contains the singularity of the type fXC,00(q) ∼ 1/q2 as q → 0. Thus, Our studies provide some insight into the theoretical calculation of optical spectra of semiconductor alloys

Boosting Few-shot 3D Point Cloud Segmentation via Query-Guided Enhancement

Although extensive research has been conducted on 3D point cloud segmentation, effectively adapting generic models to novel categories remains a formidable challenge. This paper proposes a novel approach to improve point cloud few-shot segmentation (PC-FSS) models. Unlike existing PC-FSS methods that directly utilize categorical information from support prototypes to recognize novel classes in query samples, our method identifies two critical aspects that substantially enhance model performance by reducing contextual gaps between support prototypes and query features. Specifically, we (1) adapt support background prototypes to match query context while removing extraneous cues that may obscure foreground and background in query samples, and (2) holistically rectify support prototypes under the guidance of query features to emulate the latter having no semantic gap to the query targets. Our proposed designs are agnostic to the feature extractor, rendering them readily applicable to any prototype-based methods. The experimental results on S3DIS and ScanNet demonstrate notable practical benefits, as our approach achieves significant improvements while still maintaining high efficiency. The code for our approach is available at https://github.com/AaronNZH/Boosting-Few-shot-3D-Point-Cloud-Segmentation-via-Query-Guided-EnhancementComment: Accepted to ACM MM 202

A Significant Increase of RNAi Efficiency in Human Cells by the CMV Enhancer with a tRNAlys Promoter

RNA interference (RNAi) is the process of mRNA degradation induced by double-stranded RNA in a sequence-specific manner. Different types of promoters, such as U6, H1, tRNA, and CMV, have been used to control the inhibitory effect of RNAi expression vectors. In the present study, we constructed two shRNA expression vectors, respectively, controlled by tRNAlys and CMV enhancer-tRNAlys promoters. Compared to the vectors with tRNAlys or U6 promoter, the vector with a CMV enhancer-tRNAlys promoter silenced pokemon more efficiently on both the mRNA and the protein levels. Meanwhile, the silencing of pokemon inhibited the proliferation of MCF7 cells, but the induction of apoptosis of MCF7 cells was not observed. We conclude that the CMV enhancer-tRNAlys promoter may be a powerful tool in driving intracellular expression of shRNA which can efficiently silence targeted gene

Spin Density wave instability in a ferromagnet

Ferromagnetic (FM) and incommensurate spin-density wave (ISDW) states are an unusual set of competing magnetic orders that are seldom observed in the same material without application of a polarizing magnetic field. We report, for the first time, the discovery of an ISDW state that is derived from a FM ground state through a Fermi surface (FS) instability in Fe$_3$Ga$_4$. This was achieved by combining neutron scattering experiments with first principles simulations. Neutron diffraction demonstrates that Fe$_3$Ga$_4$ is in an ISDW state at intermediate temperatures and that there is a conspicuous re-emergence of ferromagnetism above 360 K. First principles calculations show that the ISDW ordering wavevector is in excellent agreement with a prominent nesting condition in the spin-majority FS demonstrating the discovery of a novel instability for FM metals; ISDW formation due to Fermi surface nesting in a spin-polarized Fermi surface.Comment: 6 pages with 4 figures. Supplemental Materials Include