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arxiv 2207.12421 v2 pith:UTSJ5DMC submitted 2022-07-25 quant-ph physics.chem-phphysics.comp-ph

Molecular Quantum Circuit Design: A Graph-Based Approach

classification quant-ph physics.chem-phphysics.comp-ph
keywords designquantumcircuitgraphsindividualmolecularmoleculessimple
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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.

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