Categorical Functional Data Analysis. The cfda R Package

Categorical functional data represented by paths of a stochastic jump process with continuous time and a finite set of states are considered. As an extension of the multiple correspondence analysis to an infinite set of variables, optimal encodings of states over time are approximated using an arbitrary finite basis of functions. This allows dimension reduction, optimal representation, and visualisation of data in lower dimensional spaces. The methodology is implemented in the cfda R package and is illustrated using a real data set in the clustering framework.

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Due to the sheer size of chemical and materials space, high throughput computational screening thereof will require the development of new computational methods that are accurate, efficient, and transferable. These methods need to be applicable to electron configurations beyond ground states. To this end, we have systematically studied the applicability of quantum alchemy predictions using a Taylor series expansion on quantum mechanics (QM) calculations for single atoms with different electronic structures arising from different net charges and electron spin multiplicities. We first compare QM method accuracy to experimental quantities including first and second ionization energies, electron affinities, and multiplet spin energy gaps for a baseline understanding of QM reference data. We then investigate the intrinsic accuracy of an approach we call "manual" quantum alchemy schemes compared to the same QM reference data, which employ QM calculations where the basis set of a different element is used for an atom as the limit case of quantum alchemy. We then discuss the reliability of quantum alchemy based on Taylor series approximations at different orders of truncation. Overall, we find that the errors from finite basis set treatments in quantum alchemy are significantly reduced when thermodynamic cycles are employed, which points out a route to improve quantum alchemy in explorations of chemical space. This work establishes important technical aspects that impact the accuracy of quantum alchemy predictions using a Taylor series and provides a foundation for further quantum alchemy studies.

One-Electron Energy Spectra of Heavy Highly Charged Quasimolecules: Finite-Basis-Set Approach

The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous calculations. The analysis of the monopole approximation with two different choices of the origin is performed. Special attention is paid to the lead and xenon dimers, Pb82+–Pb82+–e− and Xe54+–Xe54+–e−, where the energies of the ground and several excited σ-states are presented in the wide range of internuclear distances. The developed method provides the quasicomplete finite basis set and allows for the construction of perturbation theory, including within the bound-state QED.

Weak polynomial identities and their applications

Let R be an associative algebra over a field K generated by a vector subspace V. The polynomial f(x 1, . . . , xn ) of the free associative algebra K〈x 1, x 2, . . .〉 is a weak polynomial identity for the pair (R, V) if it vanishes in R when evaluated on V. We survey results on weak polynomial identities and on their applications to polynomial identities and central polynomials of associative and close to them nonassociative algebras and on the finite basis problem. We also present results on weak polynomial identities of degree three.

One-electron Energy Spectra of Heavy Highly Charged Quasimolecules

The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous calculations. The analysis of the monopole approximation with two different choices of the origin is performed. Special attention is paid to the lead and xenon dimers, Pb82+–Pb82+–e− and Xe54+–Xe54+–e−, where the energies of the ground and several excited σ-states are presented in the wide range of internuclear distances. The developed method provides the quasicomplete finite basis set and allows for construction of the perturbation theory, including within the bound-state QED.

Analytical continuation of two-dimensional wave fields

Wave fields obeying the two-dimensional Helmholtz equation on branched surfaces (Sommerfeld surfaces) are studied. Such surfaces appear naturally as a result of applying the reflection method to diffraction problems with straight scatterers bearing ideal boundary conditions. This is for example the case for the classical canonical problems of diffraction by a half-line or a segment. In the present work, it is shown that such wave fields admit an analytical continuation into the domain of two complex coordinates. The branch sets of such continuation are given and studied in detail. For a generic scattering problem, it is shown that the set of all branches of the multi-valued analytical continuation of the field has a finite basis. Each basis function is expressed explicitly as a Green’s integral along so-called double-eight contours. The finite basis property is important in the context of coordinate equations, introduced and used by the authors previously, as illustrated in this article for the particular case of diffraction by a segment.

THE VARIETY GENERATED BY AN AI-SEMIRING OF ORDER THREE

Up to isomorphism, there are 61 ai-semirings of order three. The finite basis problem for these semirings is investigated. This problem for 45 semirings of them is answered by some results in the literature. The remaining semirings are studied using equational logic. It is shown that with the possible exception of the semiring \(S_7\), all ai-semirings of order three are finitely based.