Related papers: Computing photoionization spectra in Gaussian basi…
We present a unified view of the frequency dependence of the various scattering processes involved when a neutral hydrogen atom interacts with a monochromatic, linearly-polarized photon. A computational approach is employed of the atom…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
We provide theoretical investigations of the response of the Ar and H atoms to an intense elliptically polarized few-cycle laser pulse, as a function of light ellipticity. The time-dependent Schr{\"o}dinger equation describing the…
Two-photon ionization of an alkali-metal atom in the presence of a uniform electric field is investigated using a standardized form of local frame transformation and generalized quantum defect theory. The relevant long-range quantum defect…
We propose a wave operator method to calculate eigenvalues and eigenvectors of large parameter-dependent matrices, using an adaptative active subspace. We consider a hamiltonian which depends on external adjustable or adiabatic parameters,…
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
Resonant two-photon ionization in a system consisting of two spatially well-separated atoms is studied. Due to two-center electron-electron correlations, the ionization may also proceed through photo-excitation of both atoms with subsequent…
We study how entanglement in photoionization is transferred from an electron-ion pair to an electron-photon pair by fluorescence. Time-resolved von Neumann entropies are used to establish how information is shared between the particles.…
We compute the two photon exchange contributions to elastic scattering of polarized electrons from target protons. We use a nonlocal field theory formalism for this calculation. The formalism maintains gauge invariance and provides a…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…
The photoionization spectrum of an atom in a magnetic field is calculated by combining R-matrix propagation with local adiabatic basis expansions. This approach considerably increases the speed and the energy range over which calculations…
The photoionization of the CO molecule from the C$-1s$ orbital does not obey the Franck-Condon approximation, as a consequence of the nuclear recoil that accompanies the direct emission and intra-molecular scattering of the photoelectron.…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
We describe models of nonthermal photon emission from a homogeneous distribution of relativistic electrons and protons. Contributions from the synchrotron, inverse Compton, nonthermal bremsstrahlung and neutral-pion decay processes are…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
In this paper, the ionization and recombination coefficients of dense semiclassical hydrogen plasma on the basis of the effective interaction potential have been investigated. For this goal the Bohr$-$Lindhard method and method phase…
We discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in the form convenient for implementation of Green function techniques, and their expressions in terms of…