The Jupyter notebook in this directory uses a small homogeneous catalyst model to demonstrate resource analysis for qubitized phase estimation using the DoubleFactorized block encoding based on Figure 16 of "Even more efficient quantum computations of chemistry through tensor hypercontraction" and the ChemicalHamiltonian ProblemInstance.
This notebook walks through the steps for taking a catalyst as described by an fcidump file, generating a ProblemInstance, block encoding it using the DoubleFactorized algorithm, and estimating resources for the resulting qubitized phase estimation circuit. Printing the circuit to qasm is demonstrated at the end.
Example of a seven-coordinate ruthenium complex from Inorg. Chem. 2014, 53, 13, 6904–6913.