A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

S Lehtola - International Journal of Quantum Chemistry, 2019 - Wiley Online Library
The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

FM Fernández, J Garcia - ChemistrySelect, 2021 - Wiley Online Library
Potential energy curves of the hydrogen molecular ion in the Born‐Oppenheimer
approximation are computed by means of the Riccati‐Padé method (RPM). The …

Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential

M Braun, KO Obodo - The European Physical Journal B, 2019 - Springer
Finite element calculations have been performed in Cartesian coordinates using the density
functional approach for a number of small molecules. In order to aid convergence of the …

Comparison of finite element density functional with NWChem results for 18 molecules

M Braun, KO Obodo - Indian Journal of Physics, 2023 - Springer
Making use of the code presented in the previous work by Braun et al.(Eur Phys JB 92: 230,
2019), finite element density functional calculations have been performed in Cartesian …

[HTML][HTML] Multi-domain muffin tin finite element density functional calculations for small molecules

M Braun, KO Obodo - Computers & Mathematics with Applications, 2017 - Elsevier
In this contribution a multi domain finite element density functional code for molecules is
presented. The method makes use of higher order elements to enforce the continuity of the …

[PDF][PDF] Solving Differential Equations in Quantum Mechanics using Sinc Functions in one and two dimensions, employing Python and Numpy.

O Lovenda - 2021 - academia.edu
In this contribution the sinc basis functions are used to numerically solve the Schrödinger
equation in one and two dimensions for a number of potentials. The calculations are done …

[图书][B] Numerical Treatment of Schrödinger's Equation for One-Particle and Two-Particle Systems Using Matrix Method

SD Iyengar - 2019 - search.proquest.com
With an increased interest in accurately predicting aerothermal environments for planetary
entry, recent researches have concentrated on developing high fidelity computational …

Hartree Fock Calculations for Atoms and Small Molecules Using a Three Dimensional Finite Element Basis

M Braun - FEMTEC 2013, 2013 - femhub.com
Hartee Fock calculations for molecules have traditionally been done using basis sets of
functions centered on the molecules, such as Gaussian type or Slater type orbitals. While …

[引用][C] Hartree–Fock and hybrid density functional theory calculations of static properties at the complete basis set limit via finite elements. II. Diatomic molecules

S Lehtola - arXiv preprint arXiv:1810.11653, 2018