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Strategies for extending geminal-based wavefunctions: Open shells and beyond.
- Source :
- Computational & Theoretical Chemistry; Sep2017, Vol. 1116, p207-219, 13p
- Publication Year :
- 2017
-
Abstract
- We discuss some strategies for extending recent geminal-based methods to open-shells by replacing the geminal-creation operators with more general composite boson creation operators, and even creation operators that mix fermionic and bosonic components. We also discuss the utility of symmetry-breaking and restoration, but using a projective (not a variational) approach. Both strategies—either together or separately—give a pathway for extending geminals-based methods to open shells, while retaining the computational efficiency and conceptual simplicity of existing geminal product wavefunctions. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1116
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 124527268
- Full Text :
- https://doi.org/10.1016/j.comptc.2017.05.010