Related papers: Computing Hydrogen Tunneling Splittings with Nucle…
The mechanism of the Coulomb breakup reactions of the nuclei with neutron-halo structure is investigated in detail. A time-dependent Schr\"odinger equation for the halo neutron is numerically solved by treating the Coulomb field of a target…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…
We build on the simplified spectral deferred corrections (SDC) coupling of hydrodynamics and reactions to handle the case of nuclear statistical equilibrium (NSE) and electron/positron captures/decays in the cores of massive stars. Our…
Semi-inclusive charge-changing neutrino reactions on targets of heavy water are investigated with the goal of determining the relative contributions to the total cross section of deuterium and oxygen in kinematics chosen to emphasize the…
It is shown that tunnelling splittings in ergodic double wells and resonant widths in ergodic metastable wells can be approximated as easily-calculated matrix elements involving the wavefunction in the neighbourhood of a certain real orbit.…
Using deep convolutional neural network (CNN), the nature of the QCD transition can be identified from the final-state pion spectra from hybrid model simulations of heavy-ion collisions that combines a viscous hydrodynamic model with a…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
The multihadron production in nucleus-nucleus collisions and its interrelation with that in (anti)proton-proton interactions are studied by exploring the charged particle mean multiplicity collision-energy and centrality dependencies in the…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
A recently proposed classical-trajectory dynamical screening model for the description of multiple ionization and capture during ion-water molecule collisions is extended to incorporate dynamical screening on both the multi-center target…
We present a new parton model approach for nuclear collisions at RHIC energies (and beyond). It is a selfconsistent treatment, using the same formalism for calculating cross sections like the total and the inelastic one and, on the other…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Theoretical investigation of the dissociative recombination (DR) of NeH+ with low-energy electrons in the regime where the process occurs without direct potential energy curve crossings is presented. The calculations are performed using…
Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…