Related papers: Are natural orbitals useful for generating an effi…
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…
Marginal optima are minima or maxima of a function with many nearly flat directions. In settings with many competing optima, marginal ones tend to attract algorithms and physical dynamics. Often, the important family of marginal attractors…
We introduce functions for relative maximization in a general context: the beta and alpha applications. After a systematic study concerning regularities, we investigate how to approximate certain values of these functions using periodic…
We extend the semiclassical theory of short periodic orbits [Phys. Rev. E {\bf 80}, 035202(R) (2009)] to partially open quantum maps. They correspond to classical maps where the trajectories are partially bounced back due to a finite…
Semiclassical expansion of the Wigner function for spin-1/2 fermions having an effective spacetime-dependent mass is used to analyze spin-polarization effects. The existing framework is reformulated to obtain a differential equation…
Neural operators have shown great potential in surrogate modeling. However, training a well-performing neural operator typically requires a substantial amount of data, which can pose a major challenge in complex applications. In such…
We consider the evolution of the orbit of a spinning compact object in a quasi-circular, planar orbit around a Schwarzschild black hole in the extreme mass ratio limit. We compare the contributions to the orbital evolution of both…
We demonstrate the surprising integrability of the classical Hamiltonian associated to a spin 1/2 system under periodic external fields. The one-qubit rotations generated by the dynamical evolution is, on the one hand, close to that of the…
We investigate analytically and numerically the orbits of spinning particles around black holes in the post Newtonian limit and in the presence of cosmic expansion. We show that orbits that are circular in the absence of spin, get deformed…
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…
It is shown that there is a second properly normalized KNO scaling function, $nP_n(n/\bar n)=\varphi(z)$, which has certain advantages in the analysis of KNO scaling. First, the $nP_n$ are not influenced by the statistical and systematic…
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…
Exact solutions of traversable wormholes were recently found under the assumption of spherical symmetry and the existence of a non-static conformal symmetry. In this paper, we verify that in the case of the conformally symmetric spacetimes…
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible…
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…
Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized…
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…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
A variety of swimming microorganisms, called ciliates, exploit the bending of a large number of small and densely-packed organelles, termed cilia, in order to propel themselves in a viscous fluid. We consider a spherical envelope model for…
The four point functions of chiral primary BPS operators in ${\cal N}=4$ superconformal Yang Mills are expressed in a form manifestly satisfying the superconformal Ward identities. They are subsequently expanded in terms of conformal…