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Deep cosmic microwave background polarization experiments allow a very precise internal reconstruction of the gravitational lensing signal in pricinple. For this aim, likelihood-based or Bayesian methods are typically necessary, where very…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
We deal with the numerical solution of linear elliptic problems with varying diffusion coefficient by the $hp$-discontinuous Galerkin method. We develop a two-level hybrid Schwarz preconditioner for the arising linear algebraic systems. The…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
This paper presents a computational scheme for the determination of equivalent 2D multi-group heterogeneous reflectors in a Pressurized Water Reactor (PWR). The proposed strategy is to define a full-core calculation consistent with a…
The two-level overlapping additive Schwarz method offers a robust and scalable preconditioner for various linear systems resulting from elliptic problems. One of the key to these properties is the construction of the coarse space used to…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
A family of implicit-in-time mixed finite element schemes is presented for the numerical approximation of the acoustic wave equation. The mixed space discretization is based on the displacement form of the wave equation and the…
We present a matrix-free parallel scalable multilevel deflation preconditioned method for heterogeneous time-harmonic wave problems. Building on the higher-order deflation preconditioning proposed by Dwarka and Vuik (SIAM J. Sci. Comput.…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…
We begin by addressing the time-domain full-waveform inversion using the adjoint method. Next, we derive the scaled boundary semi-weak form of the scalar wave equation in heterogeneous media through the Galerkin method. Unlike conventional…
Mixed-precision computations are a hallmark of the current stage of AI, driving the progress in large language models towards efficient, locally deployable solutions. This article addresses the floating-point computation of…
We present a theory of parametric mixing within the coplanar waveguide (CPW) of a superconducting nonlinear kinetic-inductance traveling-wave (KIT) amplifier engineered with periodic dispersion loadings. This is done by first developing a…
This paper investigates an approximation scheme of the optimal nonlinear Bayesian filter based on the Gaussian mixture representation of the state probability distribution function. The resulting filter is similar to the particle filter,…
Gaussian processes (GPs) are crucial in machine learning for quantifying uncertainty in predictions. However, their associated covariance matrices, defined by kernel functions, are typically dense and large-scale, posing significant…
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the computational complexity of the algorithm for electron-phonon…
Alternating direction method of multipliers (ADMM) is a powerful first order methods for various applications in signal processing and imaging. However, there is no clear result on the weak convergence of ADMM with relaxation studied by…
With the recent development of high-end LiDARs, more and more systems are able to continuously map the environment while moving and producing spatially redundant information. However, none of the previous approaches were able to effectively…