Related papers: Accelerating GW calculations of point defects with…
We describe and demonstrate the potential of a new and very efficient method for simulating certain classes of modified gravity theories, such as the widely studied $f(R)$ gravity models. High resolution simulations for such models are…
A way to accelerate DEM calculations on the GPUs is developed. We examined how warp divergences take place in the contact detection and the force calculations taking account of the GPU architecture. Then we showed a strategy to reduce the…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
An important step in the planning of future gravitational-wave (GW) detectors and of the networks they will form is the estimation of their detection and parameter-estimation capabilities, which is the basis of science-case studies. Several…
Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…
Given a partial differential equation (PDE), goal-oriented error estimation allows us to understand how errors in a diagnostic quantity of interest (QoI), or goal, occur and accumulate in a numerical approximation, for example using the…
The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
One of the main bottlenecks in gravitational wave (GW) astronomy is the high cost of performing parameter estimation and GW searches on the fly. We propose a novel technique based on Reduced Order Quadratures (ROQs), an application and…
Parameter estimation on gravitational wave signals from compact binary coalescence (CBC) requires the evaluation of computationally intensive waveform models, typically the bottleneck in the analysis. This cost will increase further as low…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
As a valid metric of metric-measure spaces, Gromov-Wasserstein (GW) distance has shown the potential for matching problems of structured data like point clouds and graphs. However, its application in practice is limited due to the high…
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
Measuring attenuation coefficients is a fundamental problem that can be solved with diverse techniques such as X-ray or optical tomography and lidar. We propose a novel approach based on the observation of a sample from a few different…
We propose an application-tailored data-driven fully automated method for functional approximation of combinational circuits. We demonstrate how an application-level error metric such as the classification accuracy can be translated to a…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
Approximate computing techniques have been successful in reducing computation and power costs in several domains. However, error sensitive applications in high-performance computing are unable to benefit from existing approximate computing…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…