Related papers: Relativistic quintuple-zeta basis sets for the s b…
In the context of high-accuracy computational thermochemistry, the valence CCSD correlation component of molecular atomization energies present the most severe basis set convergence problem, followed by the (T) component. In the present…
We put forward a broader picture of the effective theory of a spinning particle within the EFT of spinning gravitating objects, through which we derive and establish the new precision frontier at the fifth PN (5PN) order. This frontier…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
Determinantal varieties -- the sets of bounded-rank matrices or tensors -- have attracted growing interest in low-rank optimization. The tangent cone to low-rank sets is widely studied and underpins a range of geometric methods. The…
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor…
Relativistic self-consistent mean-field (SCMF) models naturally account for the coupling of the nucleon spin to its orbital motion, whereas non-relativistic SCMF methods necessitate a phenomenological ansatz for the effective spin-orbit…
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
Relativistic Mean Field Theory in the rotating frame is used to describe superdeformed nuclei. Nuclear currents and the resulting spatial components of the vector meson fields are fully taken into account. Identical bands in neighboring…
Recent interest in point and line node semimetals has led to the proposal and discovery of these phenomena in numerous systems. Frequently, though, these nodal systems are described in terms of individual properties reliant on specific…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
We have optimized the parameters of extended relativistic mean-field model using a selected set of global observables which includes binding energies and charge radii for nuclei along several isotopic and isotonic chains and the iso-scalar…
A systematic study of nuclear level densities has been carried out within the relativistic Hartree-Bogoliubov plus combinatorial framework. Calculations were performed for even-even nuclei with available experimental data, based on the…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We deal with the effects induced on the orbit of a test particle revolving around a central body by putative spatial variations of fundamental coupling constants $\zeta$. In particular, we assume a dipole gradient for $\zeta(\bds…
We formulate criteria for identification of the nuclear tetrahedral and octahedral symmetries and illustrate for the first time their possible realization in a Rare Earth nucleus 152Sm. We use realistic nuclear mean-field theory…