A QM/MM equation-of-motion coupled-cluster approach for predicting semiconductor color-center structure and emission frequencies

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the defect centers are optimized within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substitutional chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement in all cases considered.Comment: 13 pages, 4 figures, 6 tables, 5 equations, 100 reference

A 14-mW PLL-less receiver in 0.18-μm CMOS for Chinese electronic toll collection standard

This is the accepted manuscript version of the following article: Xiaofeng He, et al., “A 14-mW PLL-less receiver in 0.18-μm CMOS for Chinese electronic toll collection standard”, IEEE Transactions on Circuits and Systems II: Express Briefs, Vol. 61(10): 763-767, August 2014. The final published version is available at: http://ieeexplore.ieee.org/document/6871304/ © 2014 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works.The design of a 14-mW receiver without phase-locked loop for the Chinese electronic toll collection (ETC) system in a standard 0.18-μm CMOS process is presented in this brief. Since the previously published work was mainly based on vehicle-powered systems, low power consumption was not the primary goal of such a system. In contrast, the presented system is designed for a battery-powered system. Utilizing the presented receiver architecture, the entire receiver only consumes 7.8 mA, at the supply voltage of 1.8 V, which indicates a power saving of at least 38% compared with other state-of-the-art designs for the same application. To verify the performance, the bit error rate is measured to be better than 10-6, which well satisfies the Chinese ETC standard. Moreover, the sensitivity of the designed receiver can be readjusted to -50 dBm, which is required by the standard.Peer reviewe

The closo-Si\u3csub\u3e12\u3c/sub\u3eC\u3csub\u3e12\u3c/sub\u3e Molecule from Cluster to Crystal: A Theoretical Prediction

The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m \u3e 4) because of its high symmetry, π–π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si–Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer without large distortion of the monomer structure. 3D crystals are formed by stacking 2D structures in the Z direction, preserving registry of C6 rings in monomer moiety

Theoretical Investigation of Stabilities and Optical Properties of Si\u3csub\u3e12\u3c/sub\u3eC\u3csub\u3e12\u3c/sub\u3e Clusters

By sorting through hundreds of globally stable Si12C12 isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si–C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C–C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated carbon and silicon regions produce lower excitation energies than do structures having alternating Si–C bonding for which frontier orbital charge transfer is exclusively from separated carbon atoms to silicon atoms. The most stable Si12C12 isomer at temperatures below 1100 K is unique as regards its high symmetry and large optical oscillator strength in the visible blue. Its high-energy and low-energy visible transitions (1.15 eV and 2.56 eV) are nearly pure one-electron silicon-to-carbon transitions, while an intermediate energy transition (1.28 eV) is a nearly pure carbon-to-silicon one-electron charge transfer

Searching for Stable Si\u3csub\u3en\u3c/sub\u3eC\u3csub\u3en\u3c/sub\u3e Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations

To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12) clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region

Semiconductor Color-center Structure and Excitation Spectra: Equation-of-motion Coupled-cluster Description of Vacancy and Transition-metal Defect Photoluminescence

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered. Abstract ©2018 American Physical Societ

Robust Automatic Speech Recognition via WavAugment Guided Phoneme Adversarial Training

Developing a practically-robust automatic speech recognition (ASR) is challenging since the model should not only maintain the original performance on clean samples, but also achieve consistent efficacy under small volume perturbations and large domain shifts. To address this problem, we propose a novel WavAugment Guided Phoneme Adversarial Training (wapat). wapat use adversarial examples in phoneme space as augmentation to make the model invariant to minor fluctuations in phoneme representation and preserve the performance on clean samples. In addition, wapat utilizes the phoneme representation of augmented samples to guide the generation of adversaries, which helps to find more stable and diverse gradient-directions, resulting in improved generalization. Extensive experiments demonstrate the effectiveness of wapat on End-to-end Speech Challenge Benchmark (ESB). Notably, SpeechLM-wapat outperforms the original model by 6.28% WER reduction on ESB, achieving the new state-of-the-art

An Efficient Membership Inference Attack for the Diffusion Model by Proximal Initialization

Recently, diffusion models have achieved remarkable success in generating tasks, including image and audio generation. However, like other generative models, diffusion models are prone to privacy issues. In this paper, we propose an efficient query-based membership inference attack (MIA), namely Proximal Initialization Attack (PIA), which utilizes groundtruth trajectory obtained by $\epsilon$ initialized in $t=0$ and predicted point to infer memberships. Experimental results indicate that the proposed method can achieve competitive performance with only two queries on both discrete-time and continuous-time diffusion models. Moreover, previous works on the privacy of diffusion models have focused on vision tasks without considering audio tasks. Therefore, we also explore the robustness of diffusion models to MIA in the text-to-speech (TTS) task, which is an audio generation task. To the best of our knowledge, this work is the first to study the robustness of diffusion models to MIA in the TTS task. Experimental results indicate that models with mel-spectrogram (image-like) output are vulnerable to MIA, while models with audio output are relatively robust to MIA. {Code is available at \url{https://github.com/kong13661/PIA}}