Quasicontinuum analysis of defects in solids

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Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals

Murray S. Daw, M. Baskes (1983)

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Interatomic potentials from first-principles calculations: the force-matching method

Furio Ercolessi, James Adams (1993)

We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminum obtained with this method is presented and discussed.