相关论文: Accelerating GW calculations of point defects with…

Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…

Event simulation for electron neutrino interactions plays a foundational role in precision measurements in particle physics experiments, yet the computational demand of traditional Monte Carlo methods remains a significant challenge,…

Compared with the start-of-art energy integration detectors (EIDs), photon-counting detectors (PCDs) with energy discrimination capabilities have demonstrated great potentials in various applications of medical x-ray radiography and…

We present a multiscale continuous Galerkin (MSCG) method for the fast and accurate stochastic simulation and optimization of time-harmonic wave propagation through photonic crystals. The MSCG method exploits repeated patterns in the…

Projected Gradient Descent (PGD) under the $L_\infty$ ball has become one of the defacto methods used in adversarial robustness evaluation for computer vision (CV) due to its reliability and efficacy, making a strong and easy-to-implement…

We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…

We analyze a batched variant of Stochastic Gradient Descent (SGD) with weighted sampling distribution for smooth and non-smooth objective functions. We show that by distributing the batches computationally, a significant speedup in the…

A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…

Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…

We accelerated an {\it ab-initio} QMC electronic structure calculation by using GPGPU. The bottleneck of the calculation for extended solid systems is replaced by CUDA-GPGPU subroutine kernels which build up spline basis set expansions of…

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

Quadratic assignment problems are a fundamental class of combinatorial optimization problems which are ubiquitous in applications, yet their exact resolution is NP-hard. To circumvent this impasse, it was proposed to regularize such…

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…

Shell DFT-1/2 is a fast band gap rectification method that is versatile for semiconductor supercell and superlattice calculations, which involves two cutoff radii that have to be optimized. Although such optimization is trivial in terms of…

We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…

The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…

Parameterised models that predict the gravitational-wave (GW) signal from merging black holes are used to extract source properties from GW observations. The majority of research in this area has focused on developing methods capable of…

The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…

Excess transient noise artifacts, or glitches impact the data quality of ground-based gravitational-wave (GW) detectors and impair the detection of signals produced by astrophysical sources. Mitigation of glitches is crucial for improving…

The likelihood calculation of a vast number of particles is the computational bottleneck for the particle filter in applications where the observation information is rich. For fast computing the likelihood of particles, a numerical fitting…