Related papers: Atomic electronic structure calculations with Herm…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
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 methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
The method of constructing Hermite trigonometric polynomials, which interpolate the values of a certain periodic function and its derivatives up to (including ) the -th ( ) order in nodes of a uniform grid, is considered. The proposed…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
The method of constructing trigonometric Hermite splines, which interpolate the values of some periodic function and its derivatives in the nodes of a uniform grid, is considered. The proposed method is based on the periodicity properties…
This paper develops a unified theoretical framework for constructing B-spline basis function spaces with structural equivalence to finite element spaces. The theory rigorously establishes that these bases emerge as explicit linear…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
In this paper, we present a new polygonal finite element method, called the Zipped Finite Element Method, for star-shaped polygons. The proposed approach constructs high-order shape functions as linear combinations of standard finite…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
We present a new method for the analysis of images, a fundamental task in observational astronomy. It is based on the linear decomposition of each object in the image into a series of localised basis functions of different shapes, which we…
Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational…
This work reports and classifies the most general construction of rational quantum potentials in terms of the generalized Hermite polynomials. This is achieved by exploiting the intrinsic relation between third-order shape-invariant…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
As a generalization of Hermite interpolation problem, Birkhoff interpolation is an important subject in numerical approximation. This paper generalizes the existing Generalized Recursive Polynomial Interpolation Algorithm (GRPIA) that is…