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Variational Dirac–Coulomb explicitly correlated computations for atoms and molecules.
- Source :
- Journal of Chemical Physics; 2/28/2022, Vol. 156 Issue 8, p1-16, 16p
- Publication Year :
- 2022
-
Abstract
- The Dirac–Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting point for further comparison and further developments in relation with high-resolution atomic and molecular spectroscopy. Besides a detailed discussion of the implementation of the fundamental spinor structure, permutation, and point-group symmetries, various options for the positive-energy projection procedure are presented. The no-pair Dirac–Coulomb energy converged to a parts-per-billion precision is compared with perturbative results for atomic and molecular systems with small nuclear charge numbers. Paper II [D. Ferenc, P. Jeszenszki, and E. Mátyus, J. Chem. Phys. 156, 084110 (2022).] describes the implementation of the Breit interaction in this framework. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 156
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 155462700
- Full Text :
- https://doi.org/10.1063/5.0075096