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Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
The isoelectric point (IEP or pI) is the pH where the net charge on the molecular ensemble of peptides and proteins is zero. This physical-chemical property is dependent on protonable/deprotonable sidechains and their pKa values. Here an pI…
The low-lying n(=3,4,5)d $^2D_{5/2}$ states alkaline earth ions are of vital importance in a number of different physical applications. The hyperfine structure constants of these states are characterized by unusually strong electron…
The properties of non-statistical equilibrium ionization of silicon and oxygen ions are analyzed in this work. We focus on four solar targets (quiet sun, coronal hole, plage, quiescent active region, AR, and flaring AR) as observed with the…
We demonstrate a general three-dimensional semiclassical model as a powerful technique for the study of correlated multi-electron escape in atoms driven by infrared laser pulses at intensities where electron-electron correlation prevails.…
In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be…
Because researchers typically do not have the time or space to present more than a few evaluation metrics in any published study, it can be difficult to assess relative effectiveness of prior methods for unreported metrics when baselining a…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
Here we report new ${\it ab initio}$ calculations of the effective recombination coefficients for the \ion{N}{ii} recombination spectrum. We have taken into account the density dependence of the coefficients arising from the relative…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
Relativistic and channel coupling effects in photoionization and unified electronic recombination of Fe XVII are demonstrated with an extensive 60-level close coupling calculation using the Breit-Pauli R-matrix method. Photoionization and…
We use the recently introduced independent-atom-model pixel counting method to calculate proton-impact net ionization cross sections for a large class of biologically relevant systems including pyrimidines, purines, amino acids, and…
Laser spectroscopic studies on minute samples of exotic radioactive nuclei require very efficient experimental techniques. In addition, high resolving powers are required to allow extraction of nu- clear structure information. Here we…
The activity and dynamics of excitable cells are fundamentally regulated and moderated by extracellular and intracellular ion concentrations and their electric potentials. The increasing availability of dense reconstructions of excitable…
The correlated behavior of electrons determines the structure and optical properties of molecules, semiconductor and other systems. Valuable information on these correlations is provided by measuring the response to femtosecond laser…
Ionization energies for the ground state of berylliumlike ions with nuclear charge numbers in the range Z=16-96 are rigorously evaluated. The calculations merge the ab initio QED treatment in the first and second orders of the perturbation…
In recent years, Green's function methods have garnered considerable interest due to their ability to target both charged and neutral excitations. Among them, the well-established $GW$ approximation provides accurate ionization potentials…
Large-scale self-consistent multiconfiguration Dirac--Hartree--Fock and relativistic configuration interaction calculations are reported for the $n \leq 6$ levels in Be-like ions from B II to Ne VII. Effects from electron correlation are…