Related papers: Multi-reference quantum chemistry protocol for sim…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
The attosecond ultrafast ionization dynamics of correlated two- or many-electron systems have, so far, been mainly addressed investigating atomic systems. In the case of single ionization, it is well known that electron-electron correlation…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
A dynamical investigation of the nucleon-nucleon (NN) interaction by using the resonating group method (RGM) in a chiral SU(3) quark model has been revisited. The considered quark-quark interaction includes, besides the one-gluon exchange…
Theoretical study of systematics of neutron scattering cross sections on various materials for neutron energies up to several hundred MeV are of practical importance. In this paper, we analysed various cross sections of neutron-nucleus…
Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturbation Theory; (ii) time-dependent density-functional theory…
Neutral atom quantum processors have emerged as a promising platform for scalable quantum information processing, offering high-fidelity operations and exceptional qubit scalability. A key challenge in realizing practical applications is…
The spectral function of the closed-shell Neon atom is computed by expanding the electron self-energy through a set of Faddeev equations. This method describes the coupling of single-particle degrees of freedom with correlated two-electron,…
The hypernuclear Auger effect, given by the de-excitation of a Lambda hypernucleus by means of the transition of a Lambda hyperon from an initial to a lower lying final single particle state in conjunction with neutron emission from the…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We present a theoretical method for calculating multiphoton ionization amplitudes and cross sections of few-electron atoms. The present approach is based on an extraction of partial wave amplitudes from a scattering wave function, which is…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
The quantum theory of atoms in molecules (QTAIM) gives access to well-defined local atomic energies. Due to their locality, these energies are potentially interesting in fitting atomistic machine learning models as they inform about…
The technologically important problem of predicting Auger recombination lifetimes in semiconductors is addressed by means of a fully first--principles formalism. The calculations employ highly precise energy bands and wave functions…
Angle resolved-Auger-photoelectron coincidence spectroscopy (AR-APECS) has been exploited to investigate the role that electron correlation plays in the exchange-coupling at the ferromagnetic/antiferromagnetic interface of a Fe/CoO bilayer…
We put forward a first-principle NonEquilibrium Green's Function (NEGF) approach to calculate the transient photoabsorption spectrum of optically thin samples. The method can deal with pump fields of arbitrary strength, frequency and…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
In quantum dots (QDs) the Auger recombination is a non-radiative process, where the electron-hole recombination energy is transferred to an additional carrier. It has been studied mostly in colloidal QDs, where the Auger recombination time…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…