相关论文: Accelerating GW calculations of point defects with…
In this paper an efficient and reliable method for stochastic yield estimation is presented. Since one main challenge of uncertainty quantification is the computational feasibility, we propose a hybrid approach where most of the Monte Carlo…
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…
A simple method to reduce the numerical cost in free electron laser (FEL) simulations is presented, which is based on retrieving a spatially-coherent component of microbunching to suppress artifact effects that can potentially overestimate…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
PointNet, which is the widely used point-wise embedding method and known as a universal approximator for continuous set functions, can process one million points per second. Nevertheless, real-time inference for the recent development of…
Forward gradient descent (FGD) has been proposed as a biologically more plausible alternative of gradient descent as it can be computed without backward pass. Considering the linear model with $d$ parameters, previous work has found that…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…
Preconditioning techniques are crucial for enhancing the efficiency of solving large-scale linear equation systems that arise from partial differential equation (PDE) discretization. These techniques, such as Incomplete Cholesky…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
Inferring the properties of colliding black holes from gravitational-wave observations is subject to systematic errors arising from modelling uncertainties. Although the accuracy of each model can be calculated through comparison to…
In this paper, we propose a Gaussian Process (GP) emulator for the calculation of a) tomographic weak lensing band-power spectra, and b) coefficients of summary data massively compressed with the MOPED algorithm. In the former case…
Multi-gene panel testing allows many cancer susceptibility genes to be tested quickly at a lower cost making such testing accessible to a broader population. Thus, more patients carrying pathogenic germline mutations in various…
The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good…
An adaptive refinement strategy, based on an equilibrated flux a posteriori error estimator, is proposed in the context of defeaturing problems. Defeaturing consists of removing features from complex domains to simplify mesh generation and…
The detection of gravitational waves (GWs) from binary neutron stars (BNSs) with possible telescope follow-ups opens a window to ground-breaking discoveries in the field of multi-messenger astronomy. With the improved sensitivity of current…
Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…
Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…
In this work we have investigated the synergy between Stage-IV galaxy surveys and future GW observatories for constraining the underlying cosmological model of the Universe, focussing on photometric galaxy clustering, cosmic shear and GW…
Quantitative MRI (qMRI) offers tissue-specific biomarkers that can be tracked over time or compared across populations; however, its adoption in clinical research is hindered by significant computational demands of parameter estimation.…
Estimating the effort of software systems is an essential topic in software engineering, carrying out an estimation process reliably and accurately for a software forms a vital part of the software development phases. Many researchers have…