Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains.

Abstract

The Peierls dimerization with associated metal-insulator transition is studied in a model systems with ab initio methods. These are chains and rings H(N) of hydrogen atoms treated by full CI using a minimal STO-3G atomic orbital basis for N = 6 to N = 14. We describe and discuss in some detail the potential energy surface governing Peierls' dimerization and… (More)
DOI: 10.1063/1.4792197

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