Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function
✦ LIBER ✦
Accurate calculation of the Tomonaga–Luttinger parameter using the density-matrix renormalization group method
✍ Scribed by Satoshi Ejima; Florian Gebhard; Satoshi Nishimoto
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 149 KB
- Volume
- 378-380
- Category
- Article
- ISSN
- 0921-4526
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Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un