Novel scheme for accurate MD simulations of large systems

Alessandro De Vita, Roberto Car

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


We present a simple and informationally efficient approach to electronic-structure-based simulations of large material science systems. The algorithm is based on a flexible embedding scheme, in which the parameters of a model potential are fitted at run time to some precise information relevant to localised portions of the system. Such information is computed separately on small subsystems by electronic-structure 'black box' subprograms, e.g. based on tight-binding and/or ab initio models. The scheme allows to enforce electronic structure precision only when and where needed, and to minimise the computed information within a desired accuracy, which can be systematically controlled. Moreover, it is inherently linear scaling, and highly suitable for modern parallel platforms, including those based on non-uniform processing. The method is demonstrated by performing computations of tight-binding accuracy on solid state systems in the ten thousand atoms size scale.

Original languageEnglish (US)
Pages (from-to)473-480
Number of pages8
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Jan 1 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials


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