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Solution of two-electron Schrödinger equations using a residual minimization method and one-dimensional basis functions.
- Source :
-
AIP Advances . Feb2021, Vol. 11 Issue 2, p1-8. 8p. - Publication Year :
- 2021
-
Abstract
- Distinctive from conventional electronic structure methods, we solve the Schrödinger wave equations of the helium atom and its isoelectronic ions by employing one-dimensional basis functions to separate components. We use full two-electron six-dimensional operators and wavefunctions represented with real-space grids where the refinement of the latter is carried out using a residual minimization method. In contrast to the standard single-electron approach, the current approach results in exact treatment of repulsion energy and, hence, more accurate electron correlation within five centihartrees or better included, with moderate computational cost. A simple numerical convergence between the error to accurate results and the grid-spacing size is found. The obtained two-electron Schrödinger wavefunction that contains vast and elaborating information for the radial correlation function and common one-dimensional functions shows the electron correlation effect on one-electron distributions. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ELECTRON configuration
*SCHRODINGER equation
*HELIUM atom
*ELECTRONIC structure
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 11
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- 148966848
- Full Text :
- https://doi.org/10.1063/5.0037833