Related papers: Relativistic quintuple-zeta basis sets for the p b…
Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
A continuous system of moment equations is introduced that models the transverse dynamics of a beam of charged particles as it passes through an arbitrary lattice of quadrupoles and solenoids in the presence of self-fields. Then, figures of…
Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structure of atoms and molecules. However, the vast majority of molecular studies in the literature in such fields are carried out with…
The concept of quantum correlation matrix for observables leads to the application of the PCA (Principal Component Analysis) also for quantum system in Hilbert space. It is shown that, in the case of a 2x2 spin system where the observables…
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…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
Total electronic correlation correction to the binding energies of the isoelectronic series of Beryllium, Neon, Magnesium and Argon, are calculated in the framework of relativistic multiconfiguration Dirac-Fock method. Convergence of the…
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…
We develop an efficient $hp$-finite element method for piecewise-smooth differential equations with periodic boundary conditions, using orthogonal polynomials defined on circular arcs. The operators derived from this basis are banded and…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
We study the low-lying energy clustering patterns of quantum antiferromagnets with p sublattices (in particular p=4). We treat each sublattice as a large spin, and using second-order degenerate perturbation theory, we derive the effective…
The nuclear matrix elements for the momentum quadrupole operator are important for the interpretation of precision atomic physics experiments that search for violations of local Lorentz and CPT symmetry and for new spin-dependent forces. We…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard…
In this work, a derivation and implementation of the relativistic time-dependent configuration interaction singles (RTDCIS) method is presented. Various observables for krypton and xenon atoms obtained by RTDCIS are compared with…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…