The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and Hybrid functional treatments of exchange and correlation (original) (raw)

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The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and Hybrid functional treatments of exchange and correlation

Molecular Simulation, 2002

Joseph Muscat

Abstract

We benchmark the performance of four treatments of electron exchange and correlation in the prediction of structural and elastic properties of a range of minerals. The treatments used are the HartreeĀ–Fock (HF) theory, the local density approximation (LDA) and the generalised ...

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