Related papers: He2+-He charge transfer collisions using a 27-stat…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
An analysis method is proposed to study the forward-backward (FB) multiplicity fluctuation in high-energy nuclear collisions, built on the earlier work of Bzdak and Teaney. The method allows the decomposition of the centrality dependence of…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
We report on electron removal calculations for 2.81 keV/amu Li$^{3+}$ and O$^{3+}$ ion collisions with neon dimers. The target is described as two independent neon atoms fixed at the dimer's equilibrium bond length, whose electrons are…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
We use a recently developed dispersive approach to compute the two-photon exchange (TPE) correction to elastic electron-proton scattering, including contributions from hadronic $J^P=1/2^\pm$ and $3/2^\pm$ resonant intermediate states…
The rate constants required to model the OH$^+$ observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H$_2(v=0,J=0,1)$+…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
Using the COLTRIMStechnique, scattering angle differential cross sections for single and double electron capture in collisions of protons and $He\sp{1,2+}$ projectiles with helium atoms for incident energies of $60-630 keV/u$ are measured.…
We study the dynamics of charge-transfer insulators after photo-excitation using the three-band Emery model and a nonequilibrium extension of Hartree-Fock+EDMFT and GW+EDMFT. While the equilibrium properties are accurately reproduced by the…
The first study of charge-dependent two-particle differential number ($B$) and momentum balance functions ($P_{2}^{CD}$) with respect to an event shape variable, transverse spherocity, is reported. Results are presented from PYTHIA8 and…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC)…
Deep inelastic charged--current reactions have been studied in $e^+p$ and $e^-p$ collisions at a center of mass energy of about $300\,\gev$ in the kinematic region $Q^2\greater200\,\gev^2$ and $x\greater0.006$ using the ZEUS detector at…
We theoretically investigate an electron transfer (ET) process in a dissipative environment by means of two-dimensional (2D) correlation spectroscopy. We extend the reduced hierarchy equations of motion approach to include both overdamped…
Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
The reaction mechanism of deep-inelastic multinucleon transfer processes in the $^{16}$O+$^{27}$Al reaction at an incident $^{16}$O energy ($E_{\rm lab}=134$ MeV) substantially above the Coulomb barrier has been studied both experimentally…