Bohmian Molecular Dynamics Simulations of Warm Dense Matter
| dc.contributor.author | Campbell, Thomas | |
| dc.date.accessioned | 2024-05-04T16:49:19Z | |
| dc.date.available | 2024-05-04T16:49:19Z | |
| dc.date.issued | 2020-12-07 14:23 | |
| dc.description.abstract | 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. | |
| dc.description.sponsorship | ESPRC and Royal Society | |
| dc.identifier.citation | Campbell, Thomas (2020). Bohmian Molecular Dynamics Simulations of Warm Dense Matter. Cranfield Online Research Data (CORD). Presentation. https://doi.org/10.17862/cranfield.rd.13341467.v1 | |
| dc.identifier.doi | 10.17862/cranfield.rd.13341467.v1 | |
| dc.identifier.uri | https://dspace.lib.cranfield.ac.uk/handle/1826/21427 | |
| dc.publisher | Cranfield University | |
| dc.rights | CC BY-NC 4.0 | |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc/4.0/ | |
| dc.subject | 'DSDS20 3MT' | |
| dc.subject | 'DSDS20' | |
| dc.subject | 'Bohm' | |
| dc.subject | 'Molecular' | |
| dc.subject | 'Dynamics' | |
| dc.subject | 'Molecular Physics' | |
| dc.title | Bohmian Molecular Dynamics Simulations of Warm Dense Matter | |
| dc.type | Presentation |
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