Related papers: Atomic electronic structure calculations with Herm…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
Hamiltonian and action principle (HAP) formulations of plasma physics are reviewed for the purpose of explaining structure preserving numerical algorithms. Geometric structures associated with and emergent from HAP formulations are…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
In this paper we use the technique of Hopf algebras and quasi-symmetric functions to study the combinatorial polytopes. Consider the free abelian group $\mathcal{P}$ generated by all combinatorial polytopes. There are two natural bilinear…
Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic $B10$-structured compound $\mathrm{InBi}$ were investigated. It is found that the structural values of $\mathrm{InBi}$…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
In recent years, many exceptional orthogonal polynomials (EOP) were introduced and used to construct new families of 1D exactly solvable quantum potentials, some of which are shape invariant. In this paper, we construct from Hermite and…
The appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantially accelerated phonon calculations, high-fidelity prediction…
The lower moments of the unpolarized and polarized deep-inelastic structure functions of the nucleon are calculated on the lattice. The calculation is done with Wilson fermions and for three values of the hopping parameter $\kappa$, so that…
We introduce a family of piecewise-exponential functions that have the Hermite interpolation property. Our design is motivated by the search for an effective scheme for the joint interpolation of points and associated tangents on a curve…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
The realization of higher-order exceptional points (HOEPs) can lead to orders of magnitude enhancement in light-matter interactions beyond the current fundamental limits. Unfortunately, implementing HOEPs in the existing schemes is a rather…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
In this paper, we formally investigate two mathematical aspects of Hermite splines which translate to features that are relevant to their practical applications. We first demonstrate that Hermite splines are maximally localized in the sense…