Related papers: Atomic electronic structure calculations with Herm…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…
Machine learning interatomic potentials (MLIPs) can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice in MLIPs involves the trade-off between invariant and equivariant…
For arbitrary algebras $L$, we construct Hopf algebroids $A_\sigma$ with base rings $L$ by means of $\sigma^{ab}_{cd}\in L$ satisfying suitable properties.
The Hermite-Birkhoff interpolation problem of a function given on arbitrarily distributed points on the sphere and other manifolds is considered. Each proposed interpolant is expressed as a linear combination of basis functions, the…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Predicting atomic-scale interfacial structures remains a central challenge in materials science due to their structural complexity and the difficulty of direct comparison between computational and experimental results. In this study, we…
In this work, we study the Hermite interpolation on $n$-dimensional non-equally spaced, rectilinear grids over a field $\Bbbk $ of characteristic zero, given the values of the function at each point of the grid and the partial derivatives…
Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…
In the last few decades, numerical simulation for nonlinear oscillators has received a great deal of attention, and many researchers have been concerned with the design and analysis of numerical methods for solving oscillatory problems. In…
We here specialize the standard matrix-valued polynomial interpolation to the case where on the imaginary axis the interpolating polynomials admit various symmetries: Positive semidefinite, Skew-Hermitian, $J$-Hermitian, Hamiltonian and…
We introduce new Hermite-style and Bernstein-style geometric decompositions of the cubic order serendipity finite element spaces $S_3(I^2)$ and $S_3(I^3)$, as defined in the recent work of Arnold and Awanou [Found. Comput. Math. 11 (2011),…
In this study, we present the bicubic Hermite element method (BHEM), a new computational framework devised for the elastodynamic simulation of parametric thin-shell structures. The BHEM is constructed based on parametric quadrilateral…
A rigorous characterization of the information content of any highest-spin three-fermion wave function is presented. It is based upon a formal decomposition of the wave function into a finite set of fixed invariants, called shapes, whose…
Machine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on short-ranged atomic energy contributions,…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
Gaussian radial basis functions can be an accurate basis for multivariate interpolation. In practise, high accuracies are often achieved in the flat limit where the interpolation matrix becomes increasingly ill-conditioned. Stable…
This paper develops and analyzes some continuous interior penalty finite element methods (CIP-FEMs) using piecewise linear polynomials for the Helmholtz equation with the first order absorbing boundary condition in two and three dimensions.…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
Polynomial interpolation is an important component of many computational problems. In several of these computational problems, failure to preserve positivity when using polynomials to approximate or map data values between meshes can lead…