ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Møller-Plesset-type perturbation theory is applied to calculate electron correlation effects in infinite, periodic, metallic, and semiconducting polymers. Different possible choices of the zeroth-order Hamiltonian (symmetry adapted Hartree-Fock, spin-, and charge-density waves), the influence of the size of the atomic basis sets, lattice and conduction band sums are investigated. In the case of semiconducting systems a very efficient version of the method using optimally localized Wannier functions has been worked out. Applications include model calculations for infinite atomic hydrogen chains, the investigation of the role of correlation effects in the bond alternation and metal-insulator phase transition in polyene, different one-and many-particle effects contributing to the single-particle gap in polyene, and the calculation of correlated quasiparticle band structures using the electronic polaron model.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230414
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