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A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component
- Source :
-
Chemical Physics Letters . Jan2002, Vol. 351 Issue 3/4, p259. 8p. - Publication Year :
- 2002
-
Abstract
- A recently developed variationally stable quasi-relativistic method, which is based on the low-order approximation to the method of normalized elimination of the small component, was incorporated into density functional theory (DFT). The new method was tested for diatomic molecules involving Ag, Cd, Au, and Hg by calculating equilibrium bond lengths, vibrational frequencies, and dissociation energies. The method is easy to implement into standard quantum chemical programs and leads to accurate results for the benchmark systems studied. [Copyright &y& Elsevier]
- Subjects :
- *DENSITY functionals
*MOLECULES
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 351
- Issue :
- 3/4
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 7742200
- Full Text :
- https://doi.org/10.1016/S0009-2614(01)01357-4