Back to Search
Start Over
The molecular mean-field approach for correlated relativistic calculations.
- Source :
-
Journal of Chemical Physics . 9/28/2009, Vol. 131 Issue 12, p124116. 9p. 6 Charts. - Publication Year :
- 2009
-
Abstract
- A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree–Fock equations. The method is shown to be more accurate than approaches that apply an a priori transformation to a two-spinor basis. We also demonstrate how the two-component relativistic calculations with properly transformed two-electron interaction can be simulated at the four-component level by projection techniques, thus allowing an assessment of errors introduced by more approximate schemes. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 131
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 44387891
- Full Text :
- https://doi.org/10.1063/1.3239505