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 …
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 …
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
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 …
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
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 …
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
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 …
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 …
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 …
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 …
functions centered on the molecules, such as Gaussian type or Slater type orbitals. While …