Coherent States in Molecular Simulations

A Universal Approach for Solving Real-World Problems Using Quantum Dynamics

Featured Publications

Photoexcited dynamics of the valence states of norbornadiene

Joseph C. Cooper, Cameron Y. Z. Brown, Jakub Kára, and Adam Kirrander
Publication

The non-radiative decay of photoexcited norbornadiene, which together with its isomer quadricyclane forms a molecular photoswitch, is investigated using surface-hopping non-adiabatic dynamics. The simulations are performed using four levels of electronic structure theory: CASSCF(2,2), CASSCF(4,4), XMS-CASPT2(2,2), and XMS-CASPT2(4,4)…

Exploring the Influence of Approximations for Simulating Valence Excited X‑ray Spectra

Thomas J Penfold and Basile F E Curchod
Publication , Project collaboration

First-principles simulations of excited-state X-ray spectra are becoming increasingly important to interpret the wealth of electronic and geometric information contained within femtosecond X-ray absorption spectra recorded at X-ray Free Electron Lasers (X-FELs). However, because the transition dipole matrix elements must be calculated between two excited states (i.e., the valence excited state and the final core excited state arising from the initial valence excited state) of very different energies, this can be challenging and time-consuming to compute…

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.

What Our Lead Researchers Are Saying About the COSMOS Project

I am very excited to be heading this international team. The project will be a big challenge and I am looking forward to seeing how we can combine our knowledge and ideas to provide a step-change in the way we can describe, visualise and exploit quantum processes.

Professor Graham Worth

University College London

Many important new technologies – like quantum computing and artificial photosynthesis (creating sustainable energy from sunlight) – are based on understanding and controlling the dynamics of electrons, atoms and molecules. Computer modelling of these quantum processes has always been very challenging – but this exciting new project will allow our team to develop new ideas and new software to meet this challenge head-on.

Professor Scott Habershon

University of Warwick

We are moving into an era of quantum technology, however research in this field is held back due to a lack of accessible software. This grant will equip the scientific community with new methods and software to predict, control, and design new quantum technologies and quantum materials.

Professor Tom Penfold

Newcastle University

We are absolutely delighted that the EPSRC has decided to fund this important project. It is a highly collaborative project which combines the efforts of six leading groups in the area of quantum dynamics in the UK, and involves a world-wide network of stellar collaborators. The envisioned software for highly accurate and efficient simulations is long overdue and there is no doubt that it will transform our own research, as well as that of many other groups globally

Professor Adam Kirrander

University of Oxford

Modelling quantum systems on classical computers has always been a great challenge. Quantum computers are believed to be an answer in the future, but before they are developed fully, we still need efficient methods to look at quantum dynamics with the hardware we have available.I’m really excited about the possibility to develop further such algorithms, to apply them to real world problems, and to work on the interface of mathematics, physics and chemistry together with my friends and colleagues in Leeds and worldwide.

Professor Dmitry Shalashilin

University of Leeds

For almost a century, chemists and physicists have been developing strategies to understand the behaviour of electrons in molecule using quantum mechanics. The exciting goal of COSMOS is to create a palette of theoretical and computational tools to describe an entire molecule with quantum mechanics, accounting for the complex and coupled dynamics between electrons and nuclei! These tools are highly needed to understand and control processes of importance in solar energy, photosynthesis, atmospheric chemistry, and quantum technologies – to name a few.

Professor Basile Curchod

University of Bristol