相关论文: Combined sub-sampling and analytical integration f…

First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…

We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…

We address key points for an efficient implementation of likelihood codes for modern weak lensing large-scale structure surveys. Specifically, we focus on the joint weak lensing convergence power spectrum-bispectrum probe and we tackle the…

3D reconstruction for Digital Twins often relies on LiDAR-based methods, which provide accurate geometry but lack the semantics and textures naturally captured by cameras. Traditional LiDAR-camera fusion approaches require complex…

We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We…

Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

Performing Bayesian inference on large spatio-temporal models requires extracting inverse elements of large sparse precision matrices for marginal variances, as well as estimating model hyperparameters. Although direct matrix factorizations…

The world of 2D materials is rapidly expanding with new discoveries of stackable and twistable layered systems composed of lattices of different symmetries, orbital character, and structural motifs. Often, however, it is not clear a priori…

A coupled hybridizable discontinuous Galerkin (HDG) and boundary integral (BI) method is proposed to efficiently analyze electromagnetic scattering from inhomogeneous/composite objects. The coupling between the HDG and the BI equations is…

An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…

A new integration technique for multi-loop Feynman integrals, called the matrix method, is developed and then applied to the divergent part of the overlapping two-loop quark self-energy function $\,i\Sigma\,$ in the light- cone gauge. It is…

Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…

Subdivision surfaces are considered as an extension of splines to accommodate models with complex topologies, making them useful for addressing PDEs on models with complex topologies in isogeometric analysis. This has generated a lot of…

We explore machine learning methods to detect gravitational waves (GW) from binary black hole (BBH) mergers using deep learning (DL) algorithms. The DL networks are trained with gravitational waveforms obtained from BBH mergers with…

In recent years, GW-BSE has been proven to be extremely successful in studying the quasiparticle (QP) bandstructures and excitonic effects in the optical properties of materials. However, the massive computational cost associated with such…

We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…

A new method for estimation of intragranular strain fields in polycrystalline materials based on scanning three-dimensional X-ray diffraction data (scanning-3DXRD) is presented and evaluated. Given an apriori known anisotropic compliance,…

Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…

3D Gaussian Splatting (3DGS) has emerged as a promising 3D reconstruction technique. The traditional 3DGS training pipeline follows three sequential steps: Gaussian densification, Gaussian projection, and color splatting. Despite its…