Computational and Theoretical Quantum Chemistry

The on-going success of computational quantum chemistry is partly underpinned by the continuing increase of cheaply available computing power; but theoretical innovation is also of critical importance if quantum methods are to provide the kind of universal, predictive power that will deliver real benefit. Our research is focussed on four main areas: 

  • Developing high-accuracy quantum chemical methods that treat all particles (electrons and nuclei) on an equal footing that can be used to probe the fundamental chemical physics of the system and explore critical stability.

  • Exploiting the high accuracy data that our in-house codes provide to develop cheaper, accurate quantum chemical methods.

  • Using novel mathematical techniques to reduce the computational complexity in solving the all-particle Schrödinger equation without compromising the accuracy.

  • Using standard computation chemistry methods to provide insight into the structure, reactivity and spectroscopy of molecular complexes, in collaboration with experimentalists.

 Thanks to our funders:

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