相关论文: Maximally valent orbitals in systems with non-idea…

The entanglement of multi-atom quantum states is considered. In order to cancel noise due to inhomogeneous light atom coupling, the concept of matched multi-atom observables is proposed. As a means to eliminate an important form of…

For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…

We study the distribution of non-overlapping spacing ratios of higher-orders for complex interacting many-body quantum systems, with and without spin degree of freedom (in addition to the particle number). The Hamiltonian of such systems is…

If only limited control over a multiparticle quantum system is available, a viable method to characterize correlations is to perform random measurements and consider the moments of the resulting probability distribution. We present…

We use an operational approach to discuss ways to measure the higher-order cross-correlations between optical and matter-wave fields. We pay particular attention to the fact that atomic fields actually consist of composite particles that…

Our goal in this paper is twofold. First, we characterize the class of pairwise interactions for which the Seidl conjecture on the structure of optimal plans for the symmetric multimarginal optimal transport problem with one-dimensional…

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…

We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…

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…

Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…

Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…

The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…

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…

A nonrelativistic equation for the system of two interacting particles within the framework of a model with noncommuting operators of coordinates and momenta of different particles is proposed, and a self-consistent system of equations for…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

We consider a measure of cooperativity based on the minimal absolute interaction required to generate an observed titration behavior. We describe the corresponding algebraic optimization problem and show how it can be solved using the…

The conditions under which a given manifold $M$ may be given a tangent bundle or a cotangent bundle structure are analyzed. This is an important property arising in different contexts. For instance, in the study of integrability of a given…

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…

We study orbits near collision in a non-autonomous restricted planar four-body problem. This restricted problem consists of a massless particle moving under the gravitational influence due to three bodies following the figure-eight…

The interplay of spin-orbit-coupling and strong electronic correlations is studied for the single-layer and the bilayer compound of the strontium ruthenate Ruddlesden-Popper series by a combination of first-principles band-structure theory…