I am Head of the Physics Research Discipline in the School of Physical Sciences at The Open University. My research focusses on modelling molecular electronic processes initiated by electrons, positrons and photons involving the continuum using mainly R-matrix based approaches. Current activity:

  • study of electron and positron-molecule collisions, in particular, the description of electronic excitation and resonance formation. Application to radiation damage, astrophysics and plasma technologies.
  • re-engineering and development of a set of high-quality, developer- and user-friendly, Atomic and Molecular high performance computing codes to treat both electron photon interactions with polyatomic molecules (R-MADAM project).
  • study of microhydration effects on electron scattering from biologically relevant molecules and scattering from small molecular clusters. Multiple-scattering.
  • study of photoionization of small molecules.

I am a member of the Commission on Atomic, Molecular, and Optical Physics (C15) of the International Union of Pure and Applied Physics and a Specialist Editor for Computer Physics Communications. I co-char the High-end Computing Consortium UK-AMOR

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PhD studentship available for 2020

Two possible projects are available, see below. The deadline for formal applications is 21 February. Interviews will take place around 19-20 March. For an informal discussion of this opportunity contact Jimena as soon as possible: Jimena.Gorfinkiel@open.ac.uk. For details on how to apply seehere.

Electron and positron scattering data for radiation bio-matter modelling

Electrons and positrons play a role in the interaction of radiation with biological material: electrons are generated in large quantities by the ionizing radiation used in medical treatment and imaging; positrons are used for sophisticated medical imaging (PET scans). Understanding the mechanisms and effect of electrons and positions on biological molecules can help improve how we use radiation both for treatment and imaging. In particular, scattering data are required as input for software that models quantitatively radiation dose and radiation induced damage in biological matter. Recent developments in the UKRmol+ software suite have made it possible to perform more accurate calculations of electron and positron scattering for molecules and small molecular clusters than ever before. A methodological gap remains, however, related to how to use these data to model the effects of radiation on soft-condensed material (i.e. a cellular environment) where the relevant target molecules are not isolated.

The project will involve: (1) Determining cross sections for a range of small and mid-size molecules using high performance computing facilities, liaising with track structure and non-equilibrium charged particle transport modellers and experimentalists to establish greatest data needs; (2) Developing an approach to adapt the gas phase/cluster data to the modelling of electron and positron scattering from molecules in soft-condensed (disordered) materials. 3) Implementing required software developments in the UKRmol+ and related suites in collaboration with members of the UK-AMOR (https://www.ukamor.com/) community.

The project is linked to an ARC-funded collaboration with several Australian universities entitled Positrons in biosystems and provides an opportunity to investigate fascinating molecular physics phenomena of relevance in medical applications while developing high performance computing skills. High-performance computer access will be via the current EPSRC-supported High End Computing consortium UK-AMOR.

Computational studies of multielectron attosecond dynamics in molecules irradiated by arbitrarily polarised light

Over the last few years, the development of novel technologies for ultra-short laser pulses and free-electron laser radiation have opened the door to new experiments that are investigating ultra-fast electron dynamics in atoms and molecules. These experiments have enabled us to ‘see’ orbitals, follow how charge migrates in molecules and observe new chiroptical phenomena. The theoretical description of these processes is complex and requires, in many cases, the description of the correlated electron dynamics. Recent developments of the UKRmol+ and RMT suites (carried out by Open University and QUB) have provided a suite of codes able to treat multielectron dynamics in molecules subject to arbitrarily polarized light. The aim of this project is to exploit this new software tool to study multielectronic effects and their dependence on the molecular structure and light polarisation.

The project will involve: (i) applying the software in a high-performance computing environment to provide support to novel experiments; (ii) developing an approach to include the nuclear degrees of freedom in the calculations with the aim of modelling the coherent coupled electron and nuclear dynamics for diatomics. ,p. The project is linked to a collaboration with Queen’s University Belfast and Charles University Prague. High-performance computer access will be via the current EPSRC-supported High End Computing consortium UK-AMOR.