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We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…

Density Compensation Function (DCF) is widely used in non-Cartesian MRI reconstruction, either for direct Non-Uniform Fast Fourier Transform (NUFFT) reconstruction or for iterative undersampled reconstruction. Current state-of-the-art…

The performance evaluation of biometric systems is a crucial step when designing and evaluating such systems. The evaluation process uses the Equal Error Rate (EER) metric proposed by the International Organization for Standardization…

Real-time 3D fluorescence microscopy is crucial for the spatiotemporal analysis of live organisms, such as neural activity monitoring. The eXtended field-of-view light field microscope (XLFM), also known as Fourier light field microscope,…

We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…

The rapid development of AI highlights the pressing need for sustainable energy, a critical global challenge for decades. Nuclear fusion, generally seen as an ultimate solution, has been the focus of intensive research for nearly a century,…

We present a setup for complete characterization of femtosecond pulses generated by seeded free-electron lasers (FEL's) in the extreme-ultraviolet spectral region. Two delayed and spectrally shifted replicas are produced and used for…

We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to…

Parallelism patterns (e.g., map or reduce) have proven to be effective tools for parallelizing high-performance applications. In this paper, we study the recursive registration of a series of electron microscopy images - a time consuming…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

We report the first unambiguous observational evidence of Rydberg Enhanced Recombination (RER), a potentially important recombination mechanism that has hitherto been unexplored in low-temperature photoionized plasmas. RER shares…

The SPAdes assembler for metagenome assembly is a long-running application commonly used at the NERSC supercomputing site. However, NERSC, like many other sites, has a 48-hour limit on resource allocations. The solution is to chain together…

(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…

Divertor plasma detachment is likely needed for the function of magnetically confined nuclear fusion. It greatly reduces the particle and heat flux incident on a target, and thus reduces the sputtering and heat loading on the target. It is…

Introduction: Altered neurometabolism is an important pathological mechanism in many neurological diseases and brain cancer, which can be mapped non-invasively by Magnetic Resonance Spectroscopic Imaging (MRSI). Advanced MRSI using…

The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…

Calculating the effects of Coherent Synchrotron Radiation (CSR) is one of the most computationally expensive tasks in accelerator physics. Here, we use convolutional neural networks (CNN's), along with a latent conditional diffusion (LCD)…

Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

Feature models are commonly used to specify the valid configurations of a product line. In industry, feature models are often complex due to a large number of features and constraints. Thus, a multitude of automated analyses have been…