Related papers: Implementation of infinite-range exterior complex …
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…
The computation and analysis of photoelectron spectra (PES) is a fundamental technique in atomic and molecular physics to study the structural and dynamical properties of a target system, and to gain insight into the process of its…
We consider radial complex scaling/perfectly matched layer methods for scalar resonance problems in homogeneous exterior domains. We introduce a new abstract framework to analyze the convergence of domain truncations and discretizations.…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock…
We present a new hybrid discrete exterior calculus (DEC) and finite difference (FD) method to simulate fully three-dimensional Boussinesq convection in spherical shells subject to internal heating and basal heating, relevant in the…
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
In this paper, an intelligent reflecting surface (IRS) is deployed to assist the terahertz (THz) communications. The molecular absorption causes path loss peaks to appear in the THz frequency band, and the fading peak is greatly affected by…
Near-field integrated sensing and communication (ISAC) requires target models beyond the point-target abstraction when the target has a non-negligible spatial extent. In this letter, a geometry-aware transmit design is developed for a…
We present a novel hybrid numerical-asymptotic boundary element method for high frequency acoustic and electromagnetic scattering by penetrable (dielectric) convex polygons. Our method is based on a standard reformulation of the associated…
Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from…
We present an isogeometric analysis of time-harmonic exterior acoustic problems. The infinite space is truncated by a fictitious boundary and (simple) absorbing boundary conditions are applied. The truncation error is included in the exact…
The Isochronous Mass Spectrometry (IMS) based on storage rings is a powerful technique for mass measurement of short-lived exotic nuclei. The transition energy $\gamma_t$ of the storage ring is a vital parameter of the IMS technique. It is…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
In this paper, we perform a numerical analysis in frequency domain for various electromagnetic problems based on discrete exterior calculus (DEC) with an arbitrary 2-D triangular or 3-D tetrahedral mesh. We formulate the governing equations…
We present a cost-effective treatment of the triple excitation amplitudes in the time-dependent optimized coupled-cluster (TD-OCC) framework called TD-OCCDT(4) for studying intense laser-driven multielectron dynamics. It considers triple…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
The robustness of XRD methods for the determination of the lattice parameters of crystals is well established. These methods have been extended to helical atomic structures using twisted x-rays \cite{friesecke_twisted_2016}. Building on an…