Related papers: Multi-reference quantum chemistry protocol for sim…
The particle definition varies across different theories. The quantum field theory in curved spacetime shows that from the perspective of a linearly accelerated observer, an inertial empty space may be full of thermal particles. This effect…
The complexity of ultrafast molecular photoionization presents an obstacle to the modelling of pump-probe experiments. Here, a simple optimized model of atomic rubidium is combined with a molecular dynamics model to predict quantitatively…
For atoms embedded in dense plasma, the plasma screening effects will greatly alter their structure and dynamics, and then determine the radiation transport properties of the plasma. In the present work, a new statistical model is proposed…
The neutron and proton scattering with either deuteron or stable alpha particle can be modeled as a two particle system. In this paper, using Morse function as reference potential, inverse potentials have been computationally constructed…
The decay of inner-shell vacancy in an atom through radiative and non-radiative transitions leads to final charged ions. The de-excitation decay of 3s, 3p and 3d vacancies in Kr atoms are calculated using Monte-Carlo simulation method. The…
The theory of scattering of low energy neutrinos and antineutrinos by atomic electrons has recently been developed (I. B. Whittingham, Phys. Rev. D 105, 013008 (2022)) using the Bound Interaction Picture in configuration space to fully…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
We theoretically show that core-excited state populations can be efficiently manipulated with strong optical fields during their decay, which takes place in a few femtoseconds. We focus on the $1s^{-1}3p$ resonant excitation in neon, where…
We present an algorithm to efficiently sample the full space of planetary interior density profiles. Our approach uses as few assumptions as possible to pursue an agnostic algorithm. The algorithm avoids the common Markov Chain Monte Carlo…
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…
Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we…
We propose a computationally simple model of Auger and APECS line shapes from open-band solids. Part of the intensity comes from the decay of unscreened core-holes and is obtained by the two-body Green's function $G^{(2)}_{\omega}$, as in…
Bound-state $\beta^-$-decay is a rare radioactive process where the created electron is trapped in an atomic orbital instead of being emitted. It can be observed in highly ionized atoms in particular when normal beta decay is energetically…
We report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner-Bethe-Goldstone, Fermi hypernetted chain/single-operator chain, and…
The simulation of complex quantum systems on a quantum computer is studied, taking the kicked Harper model as an example. This well-studied system has a rich variety of dynamical behavior depending on parameters, displays interesting…
Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of…
Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass…
In a previous paper [Fan Z \textit{et al}. 2021 Phys. Rev. B, \textbf{104}, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning potentials using a natural evolution…
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-property relationships to make a priori decisions on the most…
The ionization of atomic electrons by scattering of neutrinos is revisited. This process is the one studied in the experimental searches for a neutrino magnetic moment using germanium detectors. Current experiments are sensitive to the…