相关论文: A complex Gaussian approach to molecular photoioni…
The bilateral filter is a versatile non-linear filter that has found diverse applications in image processing, computer vision, computer graphics, and computational photography. A widely-used form of the filter is the Gaussian bilateral…
Bayesian quantum estimation provides a robust framework for quantum technologies, especially in scenarios with limited data and minimal prior information. Yet, its application to continuous-variable Gaussian systems has remained limited and…
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…
Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary…
Scatter processes of photons lead to blurring of images produced by CT (computed tomography) or CBCT (cone beam computed tomography) in the KV domain or portal imaging in the MV domain (KV: kilovolt age, MV: megavoltage). Multiple scatter…
In this paper we find an analytical solution of the equilibrium ion distribution for a toroidal model of a ionic channel, using the Perfect Screening Theorem (PST). The ions are charged hard spheres, and are treated using a variational Mean…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
An accurate treatment of Coulomb breakup reactions is presented by using both the Gaussian expansion method and the method of continuum discretized coupled channels. As $L^2$-type basis functions for describing bound- and continuum-states…
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…
Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that photonic platforms based on Gaussian boson sampling (GBS)…
This paper studies the partial estimation of Gaussian graphical models from high-dimensional empirical observations. We derive a convex formulation for this problem using $\ell_1$-regularized maximum-likelihood estimation, which can be…
Ionization of atoms and molecules by absorption of a light pulse results in electron wavepackets carrying information on the atomic or molecular structure as well as on the dynamics of the ionization process. These wavepackets can be…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
We calculate the photoionization with excitation-to photoionization ratios for atomic helium and heliumlike ions at intermediate values of the photon energies. The final state interactions between the electrons are included in the lowest…
We introduce the Gaussian quantum operator representation, using the most general multi-mode Gaussian operator basis. The representation unifies and substantially extends existing phase-space representations of density matrices for Bose…
We describe a simple, efficient, robust and fully automatic algorithm for the determination of a Multi-Gaussian Expansion (MGE) fit to galaxy images, to be used as a parametrization for the galaxy stellar surface brightness. In most cases…
This paper presents a kinetic model for the coupled evolution of radiation, electrons, and ions in a radiation plasma system. The model is solved using two methods. The gas-kinetic scheme (GKS) for electron and ion hydrodynamics and the…
The multiply differential cross section of the ionization of hydrogen molecular ion by fast electron impact is calculated by a direct approach, which involves the reduction of the initial 6D Schr\"{o}dinger equation to a 3D evolution…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…