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We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
In this paper, we propose and analyze a second order accurate (in both time and space) numerical scheme for the Poisson-Nernst-Planck-Navier-Stokes system, which describes the ion electro-diffusion in fluids. In particular, the…
In post--layout circuit simulation, efficient model order reduction (MOR) for many--port resistor--capacitor (RC) circuits remains a crucial issue. The current mainstream MOR methods for such circuits include high--order moment matching…
In this study, we explore the performance of a reconfigurable reflecting surface (RIS)-assisted transmit spatial modulation (SM) system for downlink transmission, wherein the deployment of RIS serves the purpose of blind area coverage…
The second-order multireference driven similarity renormalization group perturbation theory (DSRG-MRPT2) theory provides an efficient means of correcting the dynamical correlation with the multiconfiguration reference function. The…
This work proposes a universal and adaptive second-order method for minimizing second-order smooth, convex functions. Our algorithm achieves $O(\sigma / \sqrt{T})$ convergence when the oracle feedback is stochastic with variance $\sigma^2$,…
Curvilinear coordinate systems distinct from the rectangular Cartesian coordinate system are particularly valuable in the field calculations as they facilitate the expression of boundary conditions of differential equations in a reasonably…
For $d \ge 2$ and all $q\geq q_{0}(d)$ we give an efficient algorithm to approximately sample from the $q$-state ferromagnetic Potts and random cluster models on finite tori $(\mathbb Z / n \mathbb Z )^d$ for any inverse temperature…
Inverse scattering has a broad applicability in quantum mechanics, remote sensing, geophysical, and medical imaging. This paper presents a robust direct reduced order model (ROM) method for solving inverse scattering problems based on an…
We study a fundamental class of regression models called the second order linear model (SLM). The SLM extends the linear model to high order functional space and has attracted considerable research interest recently. Yet how to efficiently…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
This letter proposes a novel sparsity-aware adaptive filtering scheme and algorithms based on an alternating optimization strategy with shrinkage. The proposed scheme employs a two-stage structure that consists of an alternating…
We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower level coupled cluster model. In order to treat large…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Importance Sampling (IS), an effective variance reduction strategy in Monte Carlo (MC) simulation, is frequently utilized for Bayesian inference and other statistical challenges. Quasi-Monte Carlo (QMC) replaces the random samples in MC…
Adaptive importance samplers are adaptive Monte Carlo algorithms to estimate expectations with respect to some target distribution which \textit{adapt} themselves to obtain better estimators over a sequence of iterations. Although it is…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
Computing marginal distributions of discrete or semidiscrete Markov random fields (MRFs) is a fundamental, generally intractable problem with a vast number of applications in virtually all fields of science. We present a new family of…