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Calculating light–matter interaction

EU-funded scientists have unveiled an innovative computational framework for describing the temporal evolution of molecule dynamic processes triggered by extremely brief laser pulses.
Calculating light–matter interaction
Modern laser technology generates ultra-short pulses for observing the motion of atoms and molecules. Free electron lasers are adding more tools for studying ultra-fast dynamic processes in matter with coherent light sources from near-infrared to ultra-short X-ray wavelengths. To better understand the interaction of electromagnetic fields with complex molecular systems, the EU-funded project 'A new computational framework for molecular dynamics' (HPCAMO) project was initiated.

The project developed a theoretical and computational framework for describing dynamic processes of a molecular hydrogen ion when exposed to high-intensity attosecond or femtosecond light. Time-dependent R-matrix theory was applied ab initio to calculate its properties. Scientists sought to further develop this methodology to also include atomic systems.

A high-performance computational code was developed based on the Open Computing Language. This programming environment is used for writing programmes for heterogeneous computer architectures consisting of a central and a graphics processing unit (GPU).

HPCAMO presented a super-computing low-cost platform based on a GPU that should be affordable for small and medium-sized enterprises. Covering spectral bands from far-infrared to soft X-rays and time scales from attoseconds to femtoseconds, this computational paradigm provides valuable information about small-scale interactions.

Related information

Keywords

Computational framework, dynamic process, molecular system, ultra-short pulse, attosecond, femtosecond, small-scale interactions
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