Related papers: Reference Energies for Non-Relativistic Core Ioniz…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
We treat the non-relativistic Compton scattering process in which an incoming photon scatters from an N-electron many-body state to yield an outgoing photon and a recoil electron, without invoking the commonly used frameworks of either the…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
Combined relativistic configuration interaction and many-body perturbation calculations are performed for the 359 fine-structure levels of the $2s^2 2p^3$, $2s 2p^4$, $2p^5$, $2s^2 2p^2 3l$, $2s 2p^3 3l$, $2p^4 3l$, and $2s^2 2p^2 4l$…
Simulations of the formation of galaxies, as well as ionisation models used to interpret observations of quasar absorption lines, generally either assume ionisation equilibrium or ignore the presence of the extra-galactic background (EGB)…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We propose a newly optimized nonlinear point-coupling parameterized interaction, PC-L3R, for the relativistic Hartree-Bogoliubov framework with a further optimized separable pairing force by fitting to observables, i.e., the binding…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and…
A calculation of deuteron Compton scattering using non-relativistic diagrammatic perturbation theory is presented, with the primary motivation of investigating the feasibility of determining the neutron polarizabilities from this type of…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
We compute the ground-state electric dipole polarizability of group-IIIA ions using the perturbed relativistic coupled-cluster (PRCC) theory. To account for the relativistic effects and QED corrections, we use the Dirac-Coulomb-Breit…
We investigate electron correlation effects in internuclear-distance-dependent enhanced ionization of $\mathrm{H}_2$, $\mathrm{LiH}$, and $\mathrm{HF}$ molecules by intense near-infrared laser pulses using a 3D description of the systems…
The standard practice of query performance prediction (QPP) evaluation is to measure a set-level correlation between the estimated retrieval qualities and the true ones. However, neither this correlation-based evaluation measure quantifies…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
Relativistically broadened and redshifted 6.4 -- 6.9 keV iron K lines are observed from many accretion powered objects, including X-ray binaries and active galactic nuclei (AGN). Existence of gas close to the central engine implies large…
We present a detailed study of the observable effects of photoionization and Comptonization of line and continuum radiation from a cold accretion disk with a thin, warm, photoionized transition layer in the framework of self-consistent…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…