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N-point energy correlators are powerful observables for studying strong interactions, with applications ranging from extractions of the strong coupling $\alpha_s$ to probes of jet modification in heavy-ion collisions and determination of…
The inverse Compton (IC) scattering of relativistic electrons is one of the major gamma-ray production mechanisms in different environments. Often the target photons for the IC scattering are dominated by black (or grey) body radiation. In…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
The core-corona model describes quite successfully the centrality dependence of multiplicity and $<p_t>$ of identified particles observed in heavy ion reaction at beam energies between $\sqrt{s}$ = 17 GeV and 200 GeV. Also the centrality…
We develop the first theoretical model for the analytical description of ion concentration polarization (ICP)-based electrokinetic molecular concentration, which had not been possible due to the extraordinary complexity of the system. We…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
Emission and absorption features from C-like ions serve as temperature and density diagnostics of astrophysical plasmas. $R$-matrix electron-impact excitation data sets for C-like ions in the literature merely cover a few ions, and often…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
Uncertainty quantification based on generalized polynomial chaos has been used in many applications. It has also achieved great success in variation-aware design automation. However, almost all existing techniques assume that the parameters…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
We consider three recent large-scale calculations for the radiative and electron-impact excitation data of N IV, carried out with different methods and codes. The scattering calculations employed the relativistic Dirac $R$-matrix (DARC)…