Benjamin C Gamoke

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An accurate first-principles treatment of complex systems, such as surfaces, continues to be a major challenge in computational chemistry. A popular approach to treat such systems is the use of cluster models, where a moderately sized model system is constructed by excising a cluster from the extended surface. This requires cutting chemical bonds, creating(More)
Cluster models representing multiple dimer rows on the Si(100) surface suffer from unfavorable and unphysical steric interactions between hydrogen link atoms. A novel composite energy method is proposed to cancel such undesirable interactions present in the cluster model. In our composite method, the unphysical repulsive interaction energy between excised(More)
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