Related papers: Natural orbitals for the no-core configuration int…
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry and physics. Focusing on fermions, the discussion excludes…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
We provide a systematic analysis of the multipolar gravitational waveform, energy and angular momentum fluxes emitted by a nonspinning test particle orbiting a Kerr black hole along equatorial, eccentric orbits. These quantities are…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
We introduce a symplectic no-core configuration interaction (SpNCCI) framework for ab initio nuclear structure calculations, in a correlated many-body basis which encodes an approximate Sp(3,R) symmetry of the nucleus. Such a scheme…
We present the symplectic no-core configuration interaction (SpNCCI) framework, in which the nuclear many-body problem is solved a symmetry-adapted basis that explicitly encodes approximate symmetries associated with nuclear collectivity…
This paper explores the problem of analytically approximating the orbital state for a subset of orbits in a rotating potential with oblateness and ellipticity perturbations. This is done by isolating approximate differential equations for…
We consider an analytic way to make the interacting N-body problem tractable by using harmonic oscillators in place of the relevant two-body interactions. The two body terms of the N-body Hamiltonian are approximated by considering the…
Here we show how to determine the orbital parameters of a system composed of a star and N companions (that can be planets, brown-dwarfs or other stars), using a simple Fourier analysis of the radial velocity data of the star. This method…
The quantitative characterization of amplitudes and periods of perturbations in orbital elements can help to our understanding the minor bodies dynamics, especially in case motion in vicinity of resonances. The main goal of this study is to…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
A new formulation is presented for a variational calculation of $N$-body systems on a correlated Gaussian basis with arbitrary angular momenta. The rotational motion of the system is described with a single spherical harmonic of the total…
A method for determining the orbital parameters of interacting pairs of galaxies is presented and evaluated using artificial data. The method consists of a genetic algorithm which can search efficiently through the very large space of…