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Visualization of atomic and molecular systems using phase-space methods

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posted on 24.11.2021, 16:42 by Benjamin Davies
The application of phase-space methods, in particular the Wigner function, to visualziation techniques as a way of gaining deeper insight to quantum systems has found extensive use in areas such as quantum optics. The ability to create visualizations within other fields that better characterize and identify quantum states and correlations is also becoming more prominent. In part, this is due to having to consider quantum correlations across large systems in order to explain physical process such as bond formation and haemoglobin transfer, and to characterize information exchange such as that within quantum information systems. Recently, developments in the generalization of the Wigner function, expressed in a displaced parity form, has provided opportunity for phase-space visualzizations to be extended.
Using these techniques, it will be shown how a visualization tool can be created to explore the internal correlations of atomic systems and fully reconstruct a non-trivially correlated state. Applying this tool to quantum chemistry simulation software will highlight how the visualization tool can be applied to the backend of existing systems and provide great utility in subsequent analysis. Further, application to the area of quantum information explores how this visualization technique can help better characterize states and identify signatures that reveal information exchange within quantum systems. This work demonstrates how phase-space visualizations, applied in different ways, can give insight previously unavailable. This insight comes from the treatment of heterogeneous systems, systems with both discrete and continuous variables, allowing for spin-spatial entanglement to be visualized. It will also be seen why a spinor representation is insufficient for displaying spin-spin entanglement.



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Loughborough University

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© B I Davies

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A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of the degree of Doctor of Philosophy of Loughborough University.




Mark Everitt ; Vincent Dwyer ; John Samson

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