Related papers: Atomic electronic structure calculations with Herm…
This paper is the first in the series devoted to evaluation of the partition function in statistical models on graphs with loops in terms of the Berezin/fermion integrals. The paper focuses on a representation of the determinant of a square…
We present and analyze a pollution-free Petrov-Galerkin multiscale finite element method for the Helmholtz problem with large wave number $\kappa$ as a variant of [Peterseim, ArXiv:1411.1944, 2014]. We use standard continuous $Q_1$ finite…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here, we demonstrate how density functional theory…
The ground-state hyperfine splitting values of high-Z boronlike ions are calculated. Calculation of the interelectronic-interaction contribution is based on a combination of the 1/Z perturbation theory and the large-scale…
This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
Recently, a 4th-order asymptotic preserving multiderivative implicit-explicit (IMEX) scheme was developed (Sch\"utz and Seal 2020, arXiv:2001.08268). This scheme is based on a 4th-order Hermite interpolation in time, and uses an approach…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
High-order surface reconstruction is an important technique for CAD-free, mesh-based geometric and physical modeling, and for high-order numerical methods for solving partial differential equations (PDEs) in engineering applications. In…
We devise a Hybrid High-Order (HHO) method for highly oscillatory elliptic problems that is capable of handling general meshes. The method hinges on discrete unknowns that are polynomials attached to the faces and cells of a coarse mesh;…
The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
We construct and analyze a group of immersed finite element (IFE) spaces formed by linear, bilinear and rotated Q1 polynomials for solving planar elasticity equation involving interface. The shape functions in these IFE spaces are…
In these lectures we discuss some of the mathematical structures that appear when computing multi-loop Feynman integrals. We focus on a specific class of special functions, the so-called multiple polylogarithms, and discuss introduce their…
The Laguerre functions constitute one of the fundamental basis sets for calculations in atomic and molecular electron-structure theory, with applications in hadronic and nuclear theory as well. While similar in form to the Coulomb…
The simple method outlined in our earlier paper [B.Padhy, Orissa Journal of Physics, vol.19, No.1, p.1, February 2012] has been utilized here for analytic evaluation of three different five-electron atomic integrals with integrands…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…