Related papers: Implementation of infinite-range exterior complex …
The present tutorial provides an overview of the time-dependent configuration interaction singles (\acs{TDCIS}) scheme applied to nonlinear ionization over a broad photon-energy range. The efficient propagation of the wave function and the…
The success of symplectic integrators for Hamiltonian ODEs has led to a decades-long program of research seeking analogously structure-preserving numerical methods for Hamiltonian PDEs. In this paper, we construct a large class of such…
The present work explores quantitative limits to the Single-Active Electron (SAE) approximation, often used to deal with strong-field ionization and subsequent attosecond dynamics. Using a time-dependent multi\-configuration approach,…
An Integral Equation (IE) based electromagnetic field solver using metasurface susceptibility tensors is proposed and validated using variety of numerical examples in 2D. The proposed method solves for fields generated by the metasurface…
Compared to traditional electromagnetic stealth (ES) materials, which are effective only within specific frequencies and orientations, intelligent reflecting surface (IRS) technology introduces a novel paradigm for achieving dynamic and…
We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of…
We introduce a new computational approach for femtosecond pulse propagation in the transparency region of gases that permits full resolution in three space dimensions plus time while fully incorporating quantum coherent effects such as…
High-frequency ground motion simulations pose a grand challenge in computational seismology. Two main factors drive this challenge. First, to account for higher frequencies, we have to extend our numerical models, e.g., by considering…
Superscaling analyses of inclusive electron scattering from nuclei are extended from the quasielastic processes to the delta excitation region. The calculations of $(e,e^\prime)$ cross sections for the target nucleus $^{12}$C at various…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…
We explore the possibilities of applying structure-preserving numerical methods to a plasma hybrid model with kinetic ions and mass-less fluid electrons satisfying the quasi-neutrality relation. The numerical schemes are derived by finite…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
We consider a two-stage numerical procedure for imaging of objects buried in dry sand using time-dependent backscattering experimental radar measurements. These measurements are generated by a single point source of electric pulses and are…
Understanding the behaviour of the confined fast ions is important in both current and future fusion experiments. These ions play a key role in heating the plasma and will be crucial for achieving conditions for burning plasma in next-step…
We present quantitative means for assessing the numerical accuracy of static magnetic field calculations in finite-element models. Our calculations use the three-dimensional Opera simulation software suite of Dassault Syst`emes. Our need to…
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…