Related papers: Compact Formulae for Three-Center Nuclear Attracti…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon…
In this paper, we show that efficient separated sum-of-exponentials approximations can be constructed for the heat kernel in any dimension. In one space dimension, the heat kernel admits an approximation involving a number of terms that is…
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets in order to obtain a simple formula valid for any…
We perform coupled-cluster calculations for the doubly magic nuclei 4He, 16O, 40Ca and 48Ca, for neutron-rich isotopes of oxygen and fluorine, and employ "bare" and secondary renormalized nucleon-nucleon interactions. For the…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
Closed-form expressions for the ringdown complex amplitudes of nonspinning unequal-mass binaries in arbitrarily eccentric orbits are presented. They are built upon 237 numerical simulations contained within the RIT catalog, through the…
Modern computer architectures support low-precision arithmetic, which present opportunities for the adoption of mixed-precision algorithms to achieve high computational throughput and reduce energy consumption. As a growing number of…
We present the first results of a comprehensive microscopic approach to describe nucleus-nucleus elastic collisions by means of an optical potential derived at first order in multiple-scattering theory and computed by folding the projectile…
Recursion formulae are derived for the calculation of two centre matrix elements of a radial function in relativistic quantum mechanics. The recursions are obtained between not necessarily diagonal radial eigensates using arbitrary radial…
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…
We compare three methods to calculate the nucleon-nucleon t-matrix based on the three-dimensional formulation of J. Golak et al., Phys. Rev. C 81, 034006, (2010). In the first place we solve a system of complex linear inhomogeneous…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature…
Nowaday, in study of effective interactions, more attention is devoted to single-particle properties of near-magic nuclei and bulk properties of deformed ones but quasiparticle states of the latter are rarely used so far because of…
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…