Related papers: Natural orbitals for the ab initio no-core configu…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as ionized excited states and show that depending on the…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We introduce the concept of natural super-orbitals for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with a vectorized operator. We relate these objects to measures of non-Gaussianity of…
The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
The relationship between natural orbitals, one-body coherences and two-body correlations is explored for bosonic many-body systems of definite parity with two occupied single-particle states. We show that the strength of local two-body…
Entanglement properties of $^4$He and $^6$He are investigated using nuclear many-body calculations, specifically the single-nucleon entanglement entropy, and the two-nucleon mutual information and negativity. Nuclear wavefunctions are…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
The natural orbitals and natural occupation numbers of various N = Z, sp and sd shell nuclei are calculated by applying a correlated one-body density matrix. The correlated density matrix has been evaluated by considering central…
The structure of finite nuclei is investigated by employing an interaction model which is based on the low-momentum interaction $V_{lowk}$. It is supplemented by a density-dependent contact interaction fitted to reproduce the saturation…
The main problem is to understand and to find periodic symmetric orbits in the $n$-body problem, in the sense of finding methods to prove or compute their existence, and more importantly to describe their qualitative and quantitative…
We propose a new treatment for the quantum three-body problem. It is based on an expansion of the wave function on harmonic oscillator functions with different sizes in the Jacobi coordinates. The matrix elements of the Hamiltonian can be…
Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
The natural and Dyson orbitals are studied for small helium drops comprising 5 to 20 helium atoms interacting via a soft two-body gaussian potential. The wave functions of these drops have been obtained in the hyperspherical cluster model…