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PTEROSOR aims to develop a novel method for calculating excited-state energies in molecular systems using non-Hermitian Hamiltonians. This approach connects ground and excited states through analytic continuation, enhancing the understanding of electronic states in various chemical processes.
Processes related to electronically excited states are central in chemistry, physics, and biology, playing a key role in ubiquitous processes such as photochemistry, catalysis, and solar cell technology.
However, defining an effective method that reliably provides accurate excited-state energies remains a major challenge in theoretical chemistry.
In PTEROSOR, we aim at developing a totally novel approach to obtain excited-state energies and wave functions in molecular sys- tems thanks to the pro…
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
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