相关论文: Formulation and Analysis of Blended Atomistic to H…

The structural properties of mechanical metamaterials are typically studied with two-scale methods based on computational homogenization. Because such materials have a complex microstructure, enriched schemes such as second-order…

A unified framework to derive discrete time-marching schemes for coupling of immersed solid and elastic objects to the lattice Boltzmann method is presented. Based on operator splitting for the discrete Boltzmann equation, second-order…

Accounting for inaccuracies in Monte Carlo simulations is a crucial step in any high energy physics analysis. It becomes especially important when training machine learning models, which can amplify simulation inaccuracies and introduce…

Estimating parameters of mixture model has wide applications ranging from classification problems to estimating of complex distributions. Most of the current literature on estimating the parameters of the mixture densities are based on…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

Knowledge of a protein's atomic conformational ensemble is critical to determining its function, yet state-of-the-art ensemble prediction models are limited by lack of high-quality conformational data from simulation or experiment. Recent…

Projection-based model order reduction of dynamical systems usually introduces an error between the high-fidelity model and its counterpart of lower dimension. This unknown error can be bounded by residual-based methods, which are typically…

The classical Cauchy continuum theory is suitable to model highly homogeneous materials. However, many materials, such as porous media or metamaterials, exhibit a pronounced microstructure. As a result, the classical continuum theory cannot…

In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…

Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. This paper studies the continuous and discrete formulations of three existing approaches for the…

In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…

Directional couplers are a fundamental building block in integrated photonics, particularly in quantum applications and optimization-based design where precision is critical. Accurate functionality is crucial to ensure reliable operation…

Among the efficient numerical methods based on atomistic models, the quasicontinuum (QC) method has attracted growing interest in recent years. The QC method was first developed for crystalline materials with Bravais lattice and was later…

We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…

Interest has been growing in decision-focused machine learning methods which train models to account for how their predictions are used in downstream optimization problems. Doing so can often improve performance on subsequent decision…

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…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

We examine a model in which a nonequilibrium phase transition from an active to an extinct state is observed. The order of this phase transition has been shown to be either continuous or first-order, depending on the parameter values and…

In this paper we propose a multiscale method for the acoustic wave equation in highly oscillatory media. We use a higher-order extension of the localized orthogonal decomposition method combined with a higher-order time stepping scheme and…

The new class of alternating-conjugate splitting methods is presented and analyzed. They are obtained by concatenating a given composition involving complex coefficients with the same composition but with the complex conjugate coefficients.…