Related papers: Reference Energies for Valence Ionizations and Sat…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
We use the Breit Pauli $R$-matrix method to calculate accurate energies and radiative data for states in C I up to $n$=30 and with $l\le 3$. We provide the full dataset of decays to the five 2s$^2$2p$^2$ ground configuration states…
The fully relativistic multiconfiguration Dirac--Hartree--Fock method is used to compute excitation energies and lifetimes for the 143 lowest states of the $3s^23p^3$, $3s3p^4$, $3s^23p^23d$, $3s3p^33d$, $3p^5$, $3s^23p3d^2$ configurations…
Wavelengths and transition rates are given for E1 transitions between singlet S, P, D, and F states, between triplet S, P, and D states, and between triplet P and singlet S states in ions of astrophysical interest: helium-like carbon,…
Magnetic reconnection in partially ionized plasmas plays a crucial role in a wide range of solar, astrophysical, and laboratory environments. While reconnection in such plasmas is commonly characterized by the ion-neutral coupling strength…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
Energies of two-electron one-photon transitions from initial double K-hole states were computed using the Dirac-Fock model. The transition energies of competing processes, the K$\alpha$ hypersatellites, were also computed. The results are…
We discuss the diagnostic potential of high cadence ultraviolet spectral data when transient ionization is considered. For this we use high cadence UV spectra taken during the impulsive phase of a solar flares (observed with instruments…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We tabulate spontaneous emission rates for all possible 811 electric-dipole-allowed transitions between the 75 lowest-energy states of Ca I. These involve the $4sns$ ($n=4-8$), $4snp$ ($n=4-7$), $4snd$ ($n=3-6$), $4snf$ ($n=4-6$), $4p^2$,…
The laser excitation of an ion crystal to high lying and long-lived electronic states is a genuine many-body process even if in fact only a single ion is excited. This is a direct manifestation of the strong coupling between internal and…
The physiology of voltage gated ion channels is complex and insights into their gating mechanism is incomplete. Their function is best represented by Markov models with relatively large number of distinct states that are connected by…
Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide reference values for vertical transition energies, hence allowing…