相关论文: Correlation consistent effective core potentials f…

Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…

We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…

We calculated QED corrections to the $E1$ transition amplitudes in Ne-like iron and nickel. For the $2p \to 3d$ transitions the dominant effect came from the many-electron mixing, or electronic correlations. For the $2p \to 3s$ transitions…

The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…

A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…

We compute medium corrections to the energy-energy correlator (EEC) for jets in electron-nucleus collisions at leading order in the QCD coupling and the interaction of the jet with the medium. We derive an analytical expression for the…

In the framework of a QCD inspired relativistic potential model, we evaluate radiative decay rates of heavy mesons and their coupling with soft pions. The agreement with the existing experimental data is satisfactory. In the limit $m_Q \to…

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…

In recent years, energy correlators have emerged as a powerful tool for studying jet substructure, with promising applications such as probing the hadronization transition, analyzing the quark-gluon plasma, and improving the precision of…

This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

Because of a luminosity of up to five orders of magnitude larger than at LEP, electroweak precision measurements at the FCC-ee -- the Future Circular Collider with electron-positron beams -- would provide improvements by orders of magnitude…

We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…

We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…

Conformal prediction (CP) provides a comprehensive framework to produce statistically rigorous uncertainty sets for black-box machine learning models. To further improve the efficiency of CP, conformal correction is proposed to fine-tune or…

Energy-energy correlators (EECs) provide a powerful tool to study the evolution of scattered partons into final-state hadrons. In these proceedings, a variety of energy correlator measurements performed by the ALICE collaboration are…

Aims. This work reports radiative transition rates and electron impact excitation collision strengths for levels of the 3s23p, 3s3p2, 3s24s, and 3s23d configurations of Siii. Methods. The radiative data were computed using the…

We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…

We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…

Results for energy levels, radiative rates and electron impact excitation (effective) collision strengths for transitions in Be-like Cl XIV, K XVI and Ge XXIX are reported. For the calculations of energy levels and radiative rates the…