Related papers: Natural orbitals in multiconfiguration calculation…
Inverse design of morphing slender structures with programmable curvature has significant applications in various engineering fields. Most existing studies formulate it as an optimization problem, which requires repeatedly solving the…
Generalizing supertropical algebras, we present a "layered" structure, "sorted" by a semiring which permits varying ghost layers, and indicate how it is more amenable than the "standard" supertropical construction in factorizations of…
In this paper, two models of interest for Celestial Mechanics are presented and analysed, using both analytic and numerical techniques, from the point of view of the possible presence of regular and/or chaotic motion, as well as the…
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Satellite constellation missions, consisting of a large number of spacecraft, are increasingly being launched or planned. Such missions require novel control approaches, in particular for what concerns orbital phasing maneuvers. In this…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
The semiclassical orbitals of a relativistic electron on a rotating sphere threaded by an intense magnetic dipole field are examined. Several physically distinct regimes emerge, depending on the relative sizes of the mass, total energy,…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
We theoretically study orbital alignment in x-ray-ionized atoms and ions, based on improved electronic-structure calculations starting from the Hartree-Fock-Slater model. We employ first-order many-body perturbation theory to improve the…
Nonlinear metasurfaces offer a new paradigm to realize optical nonlinear devices with new and unparalleled behavior compared to nonlinear crystals, due to the interplay between photonic resonances and materials properties. The complicated…
Connecting orbits are important invariant structures in the state space of nonlinear systems and various techniques are designed for their computation. However, a uniform analytic approximation of the whole orbit seems rare. Here, based on…
An infinite set is orbit-finite if, up to permutations of the underlying structure of atoms, it has only finitely many elements. We study a generalisation of linear programming where constraints are expressed by an orbit-finite system of…
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition is important to ensure variational stability in algorithms…
Two satellites with mean orbital elements which differ only in terms of right ascension of the ascending node, argument of perigee, and mean anomaly are notable for having the same mean orbital element secular drift rates due to the J2…