Molecular Quantum Circuit Design: A Graph-Based Approach

Understand

Science is rich in abstract concepts that capture complex processes in astonishingly simple ways.

• A prominent example is the reduction of molecules to simple graphs.
• This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing a way forward in three major obstacles in quantum circuit design for molecular systems: Operator ordering, parameter initialization and initial state preparation.
• It allows physical interpretation of each individual component and provides an heuristic to qualitatively estimate the difficulty of preparing ground states for individual instances of molecules.