An Optimisation on the Grassmannian with Applications toQuantum Chemistry

Yuri Alexandre Aoto, Márcio Fabiano da Silva


In this work we propose an algorithm to find critical points of the inner product betweenan element of the Grassmannian and a fixed point of the projective space of the exterior algebrawhere the Grassmannian is embedded. This has interesting applications to electronic structuretheory, where the wave functions are represented by elements of the exterior algebra. This methodis exemplified for a Grassmannian that is a model for the hydrogen molecule, H2.


Grassmannian; differential geometry; exterior algebra; quantum chemistry

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