Numerical application of the coupled cluster theory with localized orbitals to polymers. IV

Former, Wolfgang; Knab, Reinhard; Cizek, Jiri; Ladik, Janos
June 1997
Journal of Chemical Physics;6/22/1997, Vol. 106 Issue 24, p10248
Academic Journal
Presents the formalism for the correction of the band structure for correlation effects of polymers in the framework of a localized orbital approximation using a quasiparticle model. Use of an ab initio framework Moller-Plesset perturbation theory in second order; Water stack; Hydrogen bonded water chain; Polyacetylene.


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