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Details of Grant 

EPSRC Reference: EP/P022146/1
Title: R-matrix suites for multielectron attosecond dynamics in atoms and molecules irradiated by arbitrarily polarised light
Principal Investigator: van der Hart, Professor H
Other Investigators:
Gorfinkiel, Professor J Brown, Dr AC
Researcher Co-Investigators:
Project Partners:
Max Born Institute for Nonlinear Optics Quantemol Ltd STFC Laboratories (Grouped)
Department: Sch of Mathematics and Physics
Organisation: Queen's University of Belfast
Scheme: Standard Research
Starts: 01 September 2017 Ends: 29 February 2020 Value (£): 433,575
EPSRC Research Topic Classifications:
Plasmas - Laser & Fusion
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:
Panel DatePanel NameOutcome
24 Jan 2017 Software Infrastructure 24 January 2017 Announced
Summary on Grant Application Form
In this project, we will develop new software for the accurate description of atoms and molecular systems in intense, ultra-short light fields with arbitrary polarisation. This involves generalising two world-leading suites of codes: The R-matrix with time-dependence codes (RMT) for ultra-fast atomic dynamics and the UKRmol+ suite for electron/positron scattering and photoionisation processes in molecules. By making these codes available to the wider community, in a form that can be easily used and efficiently run, we will help build the software infrastructure in the UK.

Significant development in laser technology over the last couple of decades has led to the birth of attosecond science: lasers are now available that can produce extremely short pulses (around 0.1 femtosecond or 10(-16) s in duration) to image and control the motion of electrons in atoms and molecules. This development has, for example, enabled scientists to 'see' how charge is transferred in a molecule after it is ionised, a process that has biological importance (for example, in photosynthesis).

Light can be treated as an electromagnetic wave; the direction in which the electric field oscillates defines the polarisation of the light. This polarisation, in turn, determines how the light interacts with matter. Until very recently intense, ultra-short light pulses were linearly polarised. However, it has recently become possible to generate laser pulses with different types of polarisation. New scientific research areas and new opportunities have become available via these latest technological developments. With control over the polarisation of light pulses, one can control the electron dynamics and even fine-tune it: In simple terms, using light pulses which oscillate in more than one-dimension gives an additional control parameter in experiments, and this is the underlying mechanism in so-called multidimensional spectroscopy. This field is becoming increasingly interesting, as experiments begin to probe the interface of the quantum and classical worlds.

In addition, light pulses with elliptical polarisation will enable the detailed study of electron dynamics in chiral molecules. (Chiral molecules are those that cannot be superimposed to their mirror images, like human hands). These molecules are immensely interesting: a lot of biologically important molecules, like the amino acids and sugars that are building blocks of living organisms are 'homochiral': only one variant is present in life (but never its mirror image).

New computer codes, which can handle general atomic and molecular systems in arbitrarily polarised light are needed to complement experimental advances, to assist in their theoretical interpretation and also to guide them. At present, the RMT codes can model atoms in a linearly polarised light field. Expanding them to treat the effect of arbitrarily polarised light is a substantial task: It requires lifting symmetry restrictions which have limited the size of previous calculations, and consequently a significant improvement in the codes' efficiency to account for the much larger-scale calculations will be necessary. In addition, we will massively expand the impact of the method by developing an equivalent method to treat molecules in a time-dependent fashion. The data needed to study the effect of the laser pulses on molecules will be generated by the UKRmol+ suite. This, in turn, requires the overhauling of these codes so they can produce sufficiently accurate input in an efficient way.

The computational development within this project will be strongly connected to the CCPQ community, which involves research groups across the UK developing scientific software for use in atomic and molecular physics and computational chemistry. Through CCPQ we will not only share the suites of codes, but also the expertise and software development skills gained.

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Organisation Website: http://www.qub.ac.uk