Our research focusses on developing software to model molecular processes initiated by electrons, positrons and photons involving the electronic continuum using mainly R-matrix based approaches. Together with colleagues in the UK and abroad I develop high-quality, developer- and user-friendly, Atomic and Molecular high performance computing codes, in particular the UKRmol+ suite.

I current apply the softwre to the following scientific challenges:

  • electron and positron-molecule collisions, in particular, the description of electronic excitation and resonance formation. Application to radiation damage, astrophysics and plasma technologies.
  • environment mediated and enhanced electron induced processes, in particular the effect of microhydration on resonance formation in biologically relevant molecules and novel processes like interatomic coulumbic charge exchange.
  • photoionization of small molecules and determination of cross sections, asymmetry parameters, ion yields, etc.

PhD project available for October 2024 start

Ab initio Studies of Interparticle Coulombic Electron Capture

Free electrons are present in a range of physical environments, e.g. natural and man-made plasmas or matter subject to ionizing radiation. Their interaction with isolated molecules, those in very diffuse gases, are reasonably well understood and both experimental and theoretical studies are available for many systems. However, in many processes of applied relevance (industrial uses of plasmas, radiation used in medicine for imaging and treatment, etc.), molecules are not isolated and the presence of an environment affects their interaction with the free electron. Electron capture, for example, can be significantly enhanced or even enabled by the environment. The process by which this takes place is known as Interparticle Coulombic Electron Capture (ICEC), part of a family of non-local processes mediated by the exchange of energy between neighbours in weakly bound systems. In ICEC, an electron is attached to the target atom or molecule; the excess energy is then transferred to a nearby particle leading to its ionization. ICEC therefore leads to both a change in the species present in the medium and in the kinetic energy of the electrons. Understanding ICEC and being able to quantify its effect is crucial to model many processes of applied relevance and to guide and analyse experiments.

Only a few theoretical studies of ICEC with molecules as the electron acceptor have been carried out so far and experimental confirmation is yet to be available. The aims of this project are to gain insight into the fundamental properties of ICEC and provide data of applied relevance. Calculations for ICEC in different systems (target molecule and surrounding particles) will enable the investigation of the effect of the target + environment system geometry, how an increased number of neighbouring particles affects it, whether the total charge of system influences the process significantly and the formation of resonant states. More details of the project can be found here.

Applicants must have graduated (or be about to graduate) with a degree in Physics, Chemistry or a related discipline and possess good undergraduate-level knowledge of atomic and molecular physics and/or theoretical chemistry. Experience of Linux or high-performance computing environments and software writing are also desirable but not essential.

The deadline for formal applications is 25 January 2024. Interviews will take place in early February. For an informal discussion of this opportunity contact Jimena as soon as possible: Jimena.Gorfinkiel@open.ac.uk. For details on how to apply see the bottom of this page.

Special Issues

The Computer Physics Communications Special Issue on Software for attosecond chemistry, guest edited by Fernando Martin and Jimena D. Gorfinkiel is now available here.

A Special Issue on Scattering Beyond the Gas Phase is being put together in Journal of Physics B: Atomic, Molecular and Optical Physics. The Guest Editors are Anne Lafosee, Aleksandar Milosavljevic, Jimena D. Gorfinkiel and James Sullivan. See here for more details.