Related papers: Computing photoionization spectra in Gaussian basi…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
We introduce a novel and concise methodology to detect the parity of atomic and molecular orbitals based on photoelectron holography, which is more general than the existing schemes. It fully accounts for the Coulomb distortions of electron…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
Photoelectron angular distributions of the two-photon ionization of neutral atoms are theoretically investigated. Numerical calculations of two-photon ionization cross sections and asymmetry parameters are carried out within the…
We present accurate time-dependent ab initio calculations on fully differential and total integrated (generalized) cross sections for the nonsequential two-photon double ionization of helium at photon energies from 40 to 54 eV. Our…
In a recent publication, Dalen, and Selst{\o}, Phys. Rev. A {\bf 111}, 033116 (2025), it was demonstrated how converged photo electron spectra could be determined using a complex absorbing potential on a truncated numerical domain…
We implement an efficient method of computation of two dimensional Fourier-type integrals based on approximation of the integrand by Gaussian radial basis functions, which constitute a standard tool in approximation theory. As a result, we…
We develop an approximate model for the process of direct (nonsequential) two-photon double ionization of atoms. Employing the model, we calculate (generalized) total cross sections as well as energy-resolved differential cross sections of…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
Gaussian Boson Sampling (GBS) is a quantum computational model that leverages linear optics to solve sampling problems believed to be classically intractable. Recent experimental breakthroughs have demonstrated quantum advantage using GBS,…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The nonlocal electrodynamics of uniformly rotating systems is presented and its predictions are discussed. In this case, due to paucity of experimental data, the nonlocal theory cannot be directly confronted with observation at present. The…
We calculate the distributions in recoil momenta and their energy distributions for the high energy non-relativistic double photoionization of helium caused by the quasifree mechanism of the process. The distributions obtain local maxima at…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
With increasing energy the diamagnetic hydrogen atom undergoes a transition from regular to chaotic classical dynamics, and the closed orbits pass through various cascades of bifurcations. Closed orbit theory allows for the semiclassical…
Experimental control and detection of atoms and molecules often rely on optical transitions between different electronic states. In many cases, substructure such as hyperfine or spin-rotation structure leads to the need for multiple optical…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
Electrostatic correlations and fluctuations in ionic systems can be described within an extended Poisson-Boltzmann theory using a Gaussian variational form. The resulting equations are challenging to solve because they require the solution…
High harmonic spectroscopy has the potential to combine attosecond temporal with sub-Angstrom spatial resolution of the early nuclear and multielectron dynamics in molecules. It involves strong field ionization of the molecule by the IR…