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Emission lines from highly-excited states (n >= 5) of H- and He-like ions have been detected in astrophysical sources and fusion plasmas. For such excited states, R-matrix or distorted wave calculations for electron-impact excitation are…
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assessing the performance of multireference methods for the…
Crystallization and vapor condensation are considered as processes of sequential entering of single atoms/molecules into condensate. The latent heat can be carry away by radiation of characteristic frequencies generated in the course of…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal…
Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…
We theoretically study multiphoton ionization of the Ca atom irradiated by the second (photon energy 3.1 eV) and third (photon energy 4.65 eV) harmonics of Ti:sapphire laser pulses (photon energy 1.55 eV). Because of the dense energy level…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Quantum processors based on linear arrays of trapped ions have achieved exceptional performance, but scaling to large qubit numbers requires realizing two-dimensional ion arrays as envisioned in the quantum charge-coupled device (QCCD)…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
We describe a new modeling approach to develop a more quantitative understanding of the charge state distributions of the ions of various elements detected in situ during halo Coronal Mass Ejection (CME) events by the Advanced Composition…
The charge states of ions in dense plasmas fluctuate due to collisional ionization and recombination. Here we show how, by modifying the ion interaction potential, these fluctuations can mediate energy exchange between the plasma electrons…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Excited states are the key species in photocatalysis, while the critical parameters that govern their applications are: i) excitation energy, ii) accessibility, and iii) lifetime. However, in molecular transition metal-based…
We experimentally study energy transport in chains of trapped ions. We use a pulsed excitation scheme to rapidly add energy to the local motional mode of one of the ions in the chain. Subsequent energy readout allows us to determine how the…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…
We perform a study on extended adiabatic potential energy curves of nearly 38 states of 1,3$\Sigma^+$, 1,3$\Pi$ and 1,3$\Delta$ symmetries for the (SrNa)$^+$ ion, though only the ground and first two excited states are used for the study of…
Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body…
The processes of electron excitation, capture, and ionization were investigated in proton collisions with atomic hydrogen in the initial $n=1$ and $n=2$ states at impact energies from 1 to 300 keV. The theoretical analysis is based on the…