Environment from the Molecular Level
A NERC eScience testbed project
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Environment from the Molecular Level
A NERC eScience testbed project |
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The aim of my research is to employ and develop high-level compuational techniques to model Iron-bearing minerals. In this project we employ Quantum Monte-Carlo (QMC) and hybrid-density functional theory (DFT) calculations to determine the geometric and electronic structure of such minerals.
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Background notes:In my research I employ computational techinques to study Fe-bearing minerals and H-bonded systems. However, highly correlated systems, such as solids containing localised d- and f-electrons (e.g. Fe), as well as crystals controlled by van der Waals interactions (e.g. weak H-bonds), cannot be described with standard density-functional theory (DFT) calculations. Instead, I use alternative methods such as Quantum Monte Carlo calcualtions, as well as hybrid techniques between Hartree-Fock and different DFT schemes.Current Projects:ß Fe-bearing minerals
Grain Boundaries |
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