Related papers: Natural orbitals for the no-core configuration int…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
Understanding neutrino oscillations in matter requires a non-trivial diagonalization of the Hamiltonian. As the exact solution is very complicated, many approximation schemes have been pursued. Here we show that one scheme, systematically…
The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending…
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
Converged results for E2 observables are notoriously challenging to obtain in ab initio no-core configuration interaction (NCCI) approaches. Matrix elements of the E2 operator are sensitive to the large-distance tails of the nuclear wave…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
We perform direct numerical simulations of the tidal encounter of a rotating planet on a highly eccentric or parabolic orbit about a central star formulated as an initial value problem. This approach enables us to extend previous work of…
The capture of compact bodies by black holes in galactic nuclei is an important prospective source for low frequency gravitational wave detectors, such as the planned Laser Interferometer Space Antenna. This paper calculates, using a…
We use numerical $N$-body experiments to explore the statistics of multiple systems formed in small-$N$ subclusters, i.e. the distributions of orbital semi-major axis, $a$, orbital eccentricity, $e$, mass ratio, $q$, mutual orbital…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and…
Equilibria of binary neutron stars in close circular orbits are computed numerically in a waveless formulation: The full Einstein-relativistic-Euler system is solved on an initial hypersurface to obtain an asymptotically flat form of the…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We use post-Newtonian (PN) approximations to determine the initial orbital and spin parameters of black hole binaries that lead to low-eccentricity inspirals when evolved with numerical relativity techniques. In particular, we seek initial…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…