Related papers: A systematic construction of Gaussian basis sets f…
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation. We investigate the efficiency of Gaussian functions specifically designed…
A clear understanding of the mechanisms that control the electron dynamics in strong laser field is still a challenge that requires to be interpreted by advanced theory. Development of accurate theoretical and computational methods, able to…
We present a variational augmentation procedure to optimize the exponents of Gaussian continuum basis sets for simulating strong-field laser ionization phenomena such as higher harmonic generation (HHG) in atoms and ions using the…
Recent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and molecules in intense laser fields. A key process in…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
High-precision measurements require optimal setups and analysis tools to achieve continuous improvements. Systematic corrections need to be modeled with high accuracy and known uncertainty to reconstruct underlying physical phenomena. To…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
For accurate ab initio description of Rydberg excited states the study suggests generating the appropriate diffuse basis functions by a cheap variational optimization of virtual orbitals of the corresponding ion core. By following this…
We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
In this report, a novel methodology based on the static coherent states approach is introduced with the capability of calculating various strong-field laser-induced nonlinearities in full dimensional single-electron molecular systems; an…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
Calibrating for direction-dependent ionospheric distortions in visibility data is one of the main technical challenges that must be overcome to advance low-frequency radio astronomy. In this paper, we propose a novel probabilistic,…
A new theoretical method is proposed to describe the ground and excited cluster states of atomic nuclei. The method utilizes the equation-of-motion of the Gaussian wave packets to generate the basis wave functions having various cluster…
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…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
High-order harmonic generation (HHG) results from strong-field laser matter interaction and it is one of the main processes that are used to extract electron structural and dynamical information about the atomic or molecular targets with…