Nbed#
Projection-based embedding is a method for framenting a molecular system so that a computationally expensive method can be applied to an active region of interest, while the environment is simulated with a cheaper approxmimate method.
As a result, it is possible to obtain more accurate results than the cheaper method alone, while using significantly fewer computational resources than applying the expensive method to the whole system.
nbed is designed with application to quantum compting in mind, outputting a reduced dimension second quantised Hamiltonian which can be solved using any quantum simulation algorithm.
For more information, see the example notebooks and our publications.