相关论文: A fast low-rank inversion algorithm of dielectric …

Electrostatic interactions between dielectric objects are complex and of a many-body nature, owing to induced surface bound charge. We present a collection of techniques to simulate dynamical dielectric objects. We calculate the surface…

The Schrieffer-Wolff (SW) method is a version of degenerate perturbation theory in which the low-energy effective Hamiltonian H_{eff} is obtained from the exact Hamiltonian by a unitary transformation decoupling the low-energy and…

Full-waveform inversion (FWI) is a powerful geophysical imaging technique that infers high-resolution subsurface physical parameters by solving a non-convex optimization problem. However, due to limitations in observation, e.g., limited…

Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…

The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…

This paper proposes a computationally efficient algorithm to address the Full-Waveform Inversion (FWI) problem with a Total Variation (TV) constraint, designed to accurately reconstruct subsurface properties from seismic data. FWI, as an…

Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches (e.g., hybrid functionals, GW) are prohibitively…

We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…

This letter aims at resolving the issues raised in the recent short communication [1] and answered by [2] by proposing a systematic approximation scheme based on non-mapped shape functions, which both allows to fully exploit the unique…

Efficient high-rank approximations of the Hessian can accelerate seismic full waveform inversion (FWI) and uncertainty quantification (UQ). In FWI, approximations of the inverse of the Hessian may be used as preconditioners for Newton-type…

We study the problem of decentralized interferometric imaging over networks, where agents have access to a subset of local radar measurements and can compute pair-wise correlations with their neighbors. We propose a primal-dual distributed…

We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…

Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…

We present a fourth-order finite-volume algorithm in space and time for low Mach number reacting flow with detailed kinetics and transport. Our temporal integration scheme is based on a multi-implicit spectral deferred correction (MISDC)…

This study evaluates three reconstruction methods for sparse climate data: the simple inverse distance weighting (IDW), the statistically grounded ordinary kriging (OK), and the advanced implicit neural representation model (MMGN…

In this paper, we present a novel approach that can exactly recover extended targets in wave-based multistatic interferometric imaging, based on Generalized Wirtinger Flow (GWF) theory [1]. Interferometric imaging is a generalization of…

We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…

Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…

Using accurate multi-component diffusion treatment in numerical combustion studies remains formidable due to the computational cost associated with solving for diffusion velocities. To obtain the diffusion velocities, for low density gases,…