Related papers: Multi-reference quantum chemistry protocol for sim…
We have calculated rates of $\beta^{-}$ decay to both continuum and bound states separately for some fully ionized (bare) atoms in the mass range A $\approx$ 60-240. One of the motivations of this work is that the previous theoretical…
The radiative meson decays $V\to P\gamma$ and $P\to \gamma\gamma$ are analyzed using the quark triangle diagram. Experimental data yield well determined estimates of the universal quark-antiquark-meson couplings $g_{Vq\bar{q}'}$ and…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is: how might we use imperfect near-term quantum computers to solve problems of practical value? We…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
The direct comparison of two different continuum discretization methods towards the solution of a composite particle scattering off a nucleus is presented. The first approach -- the Continumm-Discretized Coupled Channel method -- is based…
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
We provide an analytic expression of the spectrum of the cooperative decay rate of N two-level atoms regularly distributed on a ring in the single-excitation configuration. The results are obtained first for the scalar model and then…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We propose an ab initio method to evaluate the core-valence-valence (CVV) Auger spectrum of systems with filled valence bands. The method is based on the Cini-Sawatzky theory, and aims at estimating the parameters by first-principles…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
We present an approach for measuring the orbital angular momentum (OAM) of light tailored towards applications in spectroscopy and non-integer OAM values. It is based on the OAM sorting method (Berkhout et al., Phys. Rev. Lett. 105, 153601…
A simple and rapid method is proposed for assessing the reduction in the lifetime of steel walls of the reactor vessel under neutron irradiation. The method is based on modeling the number of radiation defects by the behavior of a general…
Muonic atom spectroscopy -- the measurement of the x rays emitted during the formation process of a muonic atom -- has a long standing history in probing the shape and size of nuclei. In fact, almost all stable elements have been subject to…
Auger recombination is a non-radiative process, where the recombination energy of an electron-hole pair is transferred to a third charge carrier. It is a common effect in colloidal quantum dots that quenches the radiative emission with an…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We report on a flux-integrated multi-differential measurement of charged-current muon neutrino scattering on argon with one muon and one proton in the final state using the Booster Neutrino Beam and MicroBooNE detector at Fermi National…