Coherent States in Molecular Simulations
A Universal Approach for Solving Real-World Problems Using Quantum Dynamics

Featured Publications

XFEL SASE pulses can enhance time-dependent observables
- Eirik M. Liane, Mats Simmermacher, Peter M. Weber and Adam Kirrander
- Publication
X-ray free electron lasers (XFELs) have emerged as powerful sources of short and intense x-ray pulses. We propose a simple and robust procedure which takes advantage of the inherent stochasticity of self-amplified stimulated emission (SASE) pulses to enhance the time-resolution and signal strength of the recorded data…
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Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence
- Suman Kuila, Hector Miranda-Salinas, Julien Eng, Chunyong Li, Martin R. Bryce, Thomas J. Penfold and Andrew P. Monkman
- Publication
Intramolecular charge transfer (ICT) is a fundamental chemical process whereby excitation moves charge from an electron donor to an electron acceptor within the same molecule. Thermally activated delayed fluorescence (TADF) exploits the ICT property to harvest triplet excited states, leading to extensive optoelectronic applications, including OLEDs…
Read MoreAbout the COSMOS Project

Answering Fundamental Questions
Experiments using modern laser technologies and new light sources look at quantum systems undergoing dynamic change to understand molecular function and answer fundamental questions relevant to chemistry, materials and quantum technologies. Typical questions are:
- How can molecules be engineered for maximum efficiency during energy harvesting, UV protection or photocatalysis?
- What happens when strong and rapidly changing laser fields act on electrons in atoms and molecules?
- How fast do qubits lose information due to interactions with the environment?
- Will an array of interacting qubits in future quantum computers remain stable over long time-scales?

Predicting Experimental Results
Quantum Dynamics (QD) simulations, rooted in the theory of quantum motion, play a crucial role in interpreting time-resolved experiments aimed at unraveling complex molecular processes. Despite advancements, QD simulations face methodological challenges such as computational costs and accurate prediction of experimental outcomes, necessitating collaborative efforts to overcome these hurdles.
- QD simulations hold promise in providing quantitative predictions for large molecular systems, aiding in the interpretation of intricate signals observed in state-of-the-art experiments
- Challenges including computational expense and the precise prediction of experimental observables hinder the full potential of QD simulations, requiring collective action from the research community.
- Overcoming these challenges will not only advance QD research but also benefit the broader experimental and computational communities by providing deeper insights into quantum processes and facilitating more accurate predictions of experimental outcomes

Our Vision
The key to our vision is centered on the creation and widespread adoption of advanced universal software for Quantum Dynamics (QD) simulations, built upon our collective expertise in QD methodologies centered around trajectory-guided basis functions. Currently, the fragmented nature of academic software development poses challenges to progress in QD simulations. However, we see immense potential for collaboration, method comparison, and innovation.
- Our aim is to develop powerful and accessible software for QD simulations, empowering both computational and experimental researchers to effectively model photo-excited molecular behavior and interpret modern experiments.
- Integration of diverse existing methods into a unified codebase will foster collaboration and facilitate method comparison across research groups.
- Implementation of new mathematical and numerical concepts will drive advancements in QD simulations, pushing the boundaries of achievable system size and time scales.
- The unified code will democratize QD research, making it accessible to non-specialists and promoting interdisciplinary collaboration.
- Establishing a common software framework will break down barriers between different QD research communities, fostering greater exchange of ideas and accelerating progress in the field.