Force fields for silicas and aluminophosphates based on ab initio calculations

B.W.H. Beest, van, G.J. Kramer, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

Authors address the problem of finding interat. force fields for silicas from ab initio calcns. on small clusters. The force field cannot be detd. from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, authors derive a force field based on both microscopic (ab initio) and macroscopic (exptl.) data. This force field combines accuracy with transferability to other polymorphs. The possibility of parametrizing other elements is also demonstrated
Original languageEnglish
Pages (from-to)1955-1958
JournalPhysical Review Letters
Volume64
Issue number16
DOIs
Publication statusPublished - 1990

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