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