Related papers: Low-Scaling algorithms for $GW$ and constrained ra…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
This paper reported a general noninterferometric high-accuracy quantitative phase imaging (QPI) method for arbitrary complex valued objects. Given by a typical 4f optical configuration as the imaging system, three frames of small-window…
The optimal selection, sizing, and location of small-scale technologies within a grid-connected distributed energy system (DES) can contribute to reducing carbon emissions, consumer costs, and network imbalances. This is the first study to…
The present article is concerned scattered data approximation for higher dimensional data sets which exhibit an anisotropic behavior in the different dimensions. Tailoring sparse polynomial interpolation to this specific situation, we…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
To advance integrated sensing and communications (ISAC) in sixth-generation (6G) extremely large-scale multiple-input multiple-output (XL-MIMO) networks, a low-complexity compressed sensing (CS)-based dictionary design is proposed for…
The problem of error correction for Gallager's low-density parity-check codes is famously equivalent to that of computing marginal Boltzmann probabilities for an Ising-like model with multispin interactions in a non-uniform magnetic field.…
Fast and highly accurate method based on the Muller contour integral equations and a trigonometric-trigonometric Galerkin discretization technique is presented for spectral design and fine-tuning of clusters of whispering-gallery (WG) mode…
This article is concerned with the problem of minimising the Willmore energy in the class of \emph{connected} surfaces with prescribed area which are confined to a small container. We propose a phase field approximation based on De Giorgi's…
We present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In this approach we combine two dimensionality reduction…
We introduce two novel interpolatory dynamical low-rank (DLR) approximation methods for the efficient time integration of the Boltzmann-BGK equation. Both methods overcome limitations of classic DLR schemes based on orthogonal projections…
We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…
This paper discusses phase retrieval algorithms for maximum likelihood (ML) estimation from measurements following independent Poisson distributions in very low-count regimes, e.g., 0.25 photon per pixel. To maximize the log-likelihood of…
We present an efficient deterministic hypothesis generation algorithm for robust fitting of multiple structures based on the maximum feasible subsystem (MaxFS) framework. Despite its advantage, a global optimization method such as MaxFS has…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
In this paper, we develop a method for estimating and clustering two-dimensional spectral density functions (2D-SDFs) for spatial data from multiple subregions. We use a common set of adaptive basis functions to explain the similarities…
State estimation in non-linear models is performed by tracking the posterior distribution recursively. A plethora of algorithms have been proposed for this task. Among them, the Gaussian particle filter uses a weighted set of particles to…