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Updated: Feb 8, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of
Jorge Arce-Molina1, Ricardo Grau-Crespo, Dewi W Lewis
1Institute of Materials Research and Engineering (IMRE), University of Havana, Havana 10400, Cuba. rruisal@upo.es.
Abstract:
We introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials. Based on interatomic potential calculations of configurations containing up to two heteroatoms per cell, we parameterize an atomistic effective Hamiltonian to describe the energy of multiple substitutions, with consideration of both short- and long-range interactions. Then, the effective Hamiltonian is used to explore the full configurational space at other compositions, allowing the identification of the most stable structures for further analysis. We illustrate our approach with the aluminogermanate PKU-9, where we show that increasing the aluminium concentration changes the likely siting of Al, in agreement with experiment.
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