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Bohmian Molecular Dynamics Simulations of Warm Dense Matter

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posted on 07.12.2020, 14:23 by Thomas Campbell
The computational demands of modelling large numbers of coupled electrons and ions have long been considered insurmountable, despite advances and refinements in density functional theory (DFT) calculations. However, a different approach to modelling quantum interactions, via application of the Bohmian trajectories formalism, can overcome this hurdle. We present further results from a new Bohm - molecular dynamics approach (Bohm MD). The static results of our simulations are validated by DFT results – our static ion-ion structure factor of aluminium at 5.2 g cm-3and 3.5 eV shows excellent agreement with both orbital free and Kohn Sham DFT. We then use Bohm MD to extract dynamic results, not only the ion-ion dynamic structure factor which provides a direct link to experimental observables, but also, unprecedentedly, the ion-electron and electron-electron dynamic structure factors.Thus Bohm MD provides a self-consistent approach to non-adiabatic investigation of dynamic modes in systems of thousands of particles.

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ESPRC and Royal Society

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Authoriser (e.g. PI/supervisor)

m.j.smith@cranfield.ac.uk

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