## Abstract By application of proper unitary matrices the four Bloch functions of each bandgroup with equal wave vector __k__ are transformed into modified Bloch functions in such a way that the resulting four sets of Wannier functions are adapted to the tetrahedral symmetry of the lattice. The Wan
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods
β Scribed by Silvia Casassa; Claudio M. Zicovich-Wilson; Cesare Pisani
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 456 KB
- Volume
- 116
- Category
- Article
- ISSN
- 1432-2234
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## Abstract A computational technique for solving the MP2 equations for periodic systems using a localβcorrelation approach and implemented in the CRYSCOR code is presented. The HartreeβFock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of t
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