Ab initio calculation of excitonic effects in realistic materials
β Scribed by Stefan Albrecht; Giovanni Onida; Lucia Reining; Rodolfo Del Sole
- Book ID
- 117627249
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 445 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
Many-body perturbation theory with non-orthogonal basis states has been used to determine contributions to &and field correlation effects in the system Mn 2+-F-(with Mn-F distance the same as in MnF,). A new phenomenological parameterization is proposed.
## Abstract The longitudinal acoustic elastic modulus of polyethylene has been calculated with the aid of the __ab initio__ crystal orbital method applying corrections also for electronic correlation effects. The basis set and correlation dependence of the elastic modulus have been investigated. Th