相关论文: Combined sub-sampling and analytical integration f…
Overlapping gravitational wave (GW) signals are expected in the third-generation (3G) GW detectors, leading to one of the major challenges in GW data analysis. Inference of overlapping GW sources is complicated - it has been reported that…
Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
Weak lensing (WL) clustering is studied using 2D (angular) coordinates, while redshift space distortions (RSD) and baryon acoustic oscillations (BAO) use 3D coordinates, which requires a model dependent conversion of angles and redshifts…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
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…
We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…
We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenvalues can just be used for the conventional magnetic force…
This paper aims to efficiently compute transport maps between probability distributions arising from particle representation of bio-physical problems. We develop a bidirectional DeepParticle (BDP) method to learn and generate solutions…
The paper is motivated from clustering problem in high-throughput mixed datasets. Clustering of such datasets can provide much insight into biological associations. An open problem in this context is to simultaneously cluster…
Acceleration methods for diffusion models (e.g., token merging or downsampling) typically optimize synthesis quality under reduced compute, yet often ignore discriminative capacity. We revisit token compression with a joint objective and…
The 3D Gaussian Splatting (3DGS) gained its popularity recently by combining the advantages of both primitive-based and volumetric 3D representations, resulting in improved quality and efficiency for 3D scene rendering. However, 3DGS is not…
Multidimensional numerical integration is a central ingredient of theoretical predictions in high-energy physics, where multiloop Feynman diagrams and phase-space integrals are computationally demanding due to divergences and complex…
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…
We explore the framework of a real-time coupled cluster method with a focus on improving its computational efficiency. Propagation of the wave function via the time-dependent Schr\"odinger equation places high demands on computing…
In this paper we introduce the Boosted Double-proximal Subgradient Algorithm (BDSA), a novel splitting algorithm designed to address general structured nonsmooth and nonconvex mathematical programs expressed as sums and differences of…
The recently proposed concept of metagrating enables wavefront manipulation of electromagnetic (EM) waves with unitary efficiency and relatively simple fabrication requirements. Herein, two-dimensional (2D) metagratings composed of a 2D…