Related papers: Low-Scaling algorithms for $GW$ and constrained ra…
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
In this paper we present a locally and dimension-adaptive sparse grid method for interpolation and integration of high-dimensional functions with discontinuities. The proposed algorithm combines the strengths of the generalised sparse grid…
Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…
$GW$ 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…
We introduce a new sequential methodology to calibrate the fixed parameters and track the stochastic dynamical variables of a state-space system. The proposed method is based on the nested hybrid filtering (NHF) framework of [1], that…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in 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…
We develop new methods for approximating conformal blocks as positive functions times polynomials, with applications to the numerical bootstrap. We argue that to obtain accurate bootstrap bounds, conformal block approximations should…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
In this paper a simple, robust, and general purpose approach to implement the Incompressible Smoothed Particle Hydrodynamics (ISPH) method is proposed. This approach is well suited for implementation on CPUs and GPUs. The method is…
In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate `high-level' theory and glued together self-consistently by a less accurate `low-level' theory at the…
High-contrast imaging instruments are now being equipped with integral field spectrographs (IFS) to facilitate the detection and characterization of faint substellar companions. Algorithms currently envisioned to handle IFS data, such as…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
Sparse polynomial approximation has become indispensable for approximating smooth, high- or infinite-dimensional functions from limited samples. This is a key task in computational science and engineering, e.g., surrogate modelling in…
This paper considers the analysis of partial differential equations (PDE) containing multiple random variables. Recently developed collocation methods enable the construction of high-order stochastic solutions by converting a stochastic PDE…
The Gromov-Wasserstein (GW) problem provides a powerful framework for aligning heterogeneous datasets by matching their internal structures in a way that minimizes distortion. However, GW alignment is sensitive to data contamination by…
Conformal field theories (CFTs) with cubic global symmetry in 3D are relevant in a variety of condensed matter systems and have been studied extensively with the use of perturbative methods like the $\varepsilon$ expansion. In an earlier…
Reliability-based design optimization (RBDO) provides a rational and sound framework for finding the optimal design while taking uncertainties into ac-count. The main issue in implementing RBDO methods, particularly stochastic simu-lation…
In this paper, we propose a parallel-in-time algorithm for approximately solving parabolic equations. In particular, we apply the $k$-step backward differentiation formula, and then develop an iterative solver by using the waveform…