Related papers: Assessing the Global Natural Orbital Functional Ap…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi-reference energy density functional method. An illustration based on the two-level Lipkin model…
The effects of correlations on the bulk properties of nuclei are investigated in large model spaces including up to 21 single-particle orbits. The evaluation of the single-particle Green function is made feasible by means of the BAGEL…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
This study presents a fractional-order continuum mechanics approach that allows combining selected characteristics of nonlocal elasticity, typical of classical integral and gradient formulations, under a single frame-invariant framework.…
This paper is about the existence of periodic orbits near an equilibrium point of a two-degree-of-freedom Hamiltonian system. The equilibrium is supposed to be a nondegenerate minimum of the Hamiltonian. Every sphere-like component of the…
The impact of electronic correlation in nanoscale junctions, e.g. formed by single molecules, is analyzed using the single-impurity Anderson model. Numerically exact Quantum Monte Carlo calculations are performed to map out the orbital…
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…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
We compare recent numerical results, obtained within a ``helical Killing vector'' (HKV) approach, on circular orbits of corotating binary black holes to the analytical predictions made by the effective one body (EOB) method (which has been…
The success of analytic waveform modeling within the effective-one-body (EOB) approach relies on the precise understanding of the physical importance of each technical element included in the model. The urgency of constructing progressively…
The data analysis of the gravitational wave signals emitted by coalescing neutron star binaries requires the availability of an accurate analytical representation of the dynamics and waveforms of these systems. We propose an…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
In this article, theory-based analytical methodologies of astrophysics employed in the modern era are suitably operated alongside a test research-grade telescope to image and determine the orbit of a near-earth asteroid from original…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
Nonradial oscillations of relativistic neutron stars with a solid crust are computed in the relativistic Cowling approximation, in which all metric perturbations are ignored. For the modal analysis, we employ three-component relativistic…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…