Related papers: Implementation of infinite-range exterior complex …
A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…
We perform a short review of the history of quantum mechanics, with a focus on the historical problems with describing ionization theoretically in the context of quantum mechanics. The essentials of the theory of resonances are presented.…
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
The technique of complex scaling for time harmonic wave type equations relies on a complex coordinate stretching to generate exponentially decaying solutions. In this work, we use a Galerkin method with ansatz functions with infinite…
In gamma-ray astronomy and cosmic-ray physics, the continuous approximation of inverse Compton scattering (ICS) is widely adopted to model the evolution of electron energy. However, when the initial electron energy approaches $\sim100$ TeV,…
Mitigating the impact of waves leaving a numerical domain has been a persistent challenge in numerical modeling. Reducing wave reflection at the domain boundary is crucial for accurate simulations. Absorbing layers, while common, often…
This work is concerned with a unique combination of high order local absorbing boundary conditions (ABC) with a general curvilinear Finite Element Method (FEM) and its implementation in Isogeometric Analysis (IGA) for time-harmonic acoustic…
Optimization of Reconfigurable Intelligent Surfaces (RIS) via a previously introduced method is effective, but time-consuming, because multiport impedance or scatter matrices are required for each transmitter and receiver position, which…
We present end-to-end simulations of SCALES, the third generation thermal-infrared diffraction limited imager and low/med-resolution integral field spectrograph (IFS) being designed for Keck. The 2-5 micron sensitivity of SCALES enables…
At the FRS Ion Catcher (FRS-IC), projectile and fission fragments are produced at relativistic energies, separated in-flight, energy-bunched, slowed down, and thermalized in the ultra-pure helium gas-filled cryogenic stopping cell (CSC).…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
The paper proposes a hybrid method for calculating scattering processes that combines the $J$-matrix method with exterior complex scaling as an absorbing boundary condition. It represents the wave function as a finite sum of oscillator…
We present a wave-function based method to solve the time-dependent many-electron Schr\"odinger equation (TDSE) with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach…
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…
The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. However, standard basis-set…
Owing to its high brilliance, infrared and terahertz synchrotron radiation (IR/THz-SR) has emerged as a powerful tool for spectroscopy under extreme (i.e., technically more difficult) experimental conditions such as high pressure, high…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…