Related papers: Fully numerical electronic structure calculations …
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…
We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
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…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
Hyperfine structure of the ground rotational level of the metastable $^3\Delta_1$ electronic state of $^{180}$HfF$^+$ ion is calculated at presence of variable external electric and magnetic fields. Calculations are required for analysis of…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron…
Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…
The accurate electromagnetic modeling of both low- and high-frequency physics is crucial in the signal and power integrity analysis of electrical interconnects. The boundary element method (BEM) is appealing for lossy conductor modeling…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
We make ab initio predictions for the A = 6 nuclear level scheme based on two- and three-nucleon interactions up to next-to-next-to-leading order in chiral effective field theory ($\chi$EFT). We utilize eigenvector continuation and Bayesian…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…